Peng-Fei Liu

Associate researcher at China Neutron Science Center, IHEP, CAS 1 Zhongziyuan Road, Dongguan, 523803 Email: pfliu@ihep.ac.cn Google Scholar Website: https://comatphys.github.io ORCID: 0000-0002-9170-5238

Education

• Doctor of Engineering in Materials Physics and Chemistry: Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, China, 2012-2017

  (Dissertation: Design and Property Studies on Low dimensional Materials in Non-linear Optical Crystals, Semiconductors, and Topological Insulators supervised by Liming Wu)

• Bachelor of Science in Chemistry: Science Experimental Class, Henan University, China, 2008-2012

  (Dissertation: Back Propagation Artificial Neural Network and its application to Absolute Configuration Determination of primary product supervised by Qingyou Zhang)

Employment

• Associate researcher, China Spallation Neutron Source, Institute of High Energy Physics, Chinese Academy of Sciences, China, 2023 - Present
• Assistant researcher, China Spallation Neutron Source, Institute of High Energy Physics, Chinese Academy of Sciences, China, 2017 - 2023

Publications

1. Anisotropic superconductivity in the two-dimensional metal-organic kagome framework Cu₃(CO)₆, Jing-Jing Zheng, Jingyu Li, Rong-Rong Ma, Fengkai Guo, Jiang-Jiang Ma*, and Peng-Fei Liu*, Phys. Rev. B, 2025, 112, 195405.

2. Amino acid mediated hydration of caustic calcined magnesia: dual-function for efficient conversion and purification, Xiaojia Tang*, Hanqiang Liu, Kehan Wang, Zhongyuan Du, Yangyuan Ji, Yimin Zhu, Qingzhen Meng, and Peng-Fei Liu, J. Cleaner Prod., 2025, 529, 146829.

3. Boosting Thermoelectric Properties of High-Entropy Chalcogenides through Local Structural Distortion and Tailored Chemical Bonding, Jingyu Li†, Zheng Ma†, Hao Wang†, Lanwei Li, Jianbo Zhu, Huaican Chen, Yuanpeng Zhang, Zhuoyang Ti, Jiajun Zhong, Yuanguang Xia, Peng-Fei Liu, Yongsheng Zhang, and Wen Yin*, J. Am. Chem. Soc., 2025, ASAP.

4. Space-confined synthesis of sinter-resistant high-entropy nanoparticle library, Shaoqing Chen, Xia Li*, Ziqiang Qu, Xiang Li, Yuanzhu Gao, Peng-Fei Liu, Zhi-Qiang Dong, Peng Yu, Qiming Sun*, Shixue Dou, Zhongfan Liu, and Jingyu Sun*, Nat. Commun., 2025, 16, 383.

5. Revisiting thermoelectric transport properties through a band nonparabolicity factor, Jianbo Zhu, Ming Liu, Xingyan Dong, Jingyu Li, Peng-Fei Liu, Xin Chen, Zihang Liu, Yongsheng Zhang*, Fengkai Guo*, Jiehe Sui*, Natl. Sci. Rev., 2025, 12, nwaf216.

6. Localized anion rattlers in kink-twisted ladders induce avoided-crossing modes and phonon coherence in binary Nowotny chimney ladders, Jingyu Li, Liuming Wei, Juping Xu, Yuanguang Xia, Huaican Chen, Ting Liu, Yan Li, Peng-Fei Liu, and Wen Yin*, Phys. Rev. Materials, 2025, 9, 074601.

7. eDoping: A High-Throughput Software Package for Evaluating Point Defect Doping Limits in Semiconductor and Insulator Materials, Jianbo Zhu†, Jingyu Li†, Zhuoyang Ti, Lankun Wang, Yaoling Shen, Liuming Wei, Xiaobing Liu, Xin Chen, Peng-Fei Liu*, Jiehe Sui*, and Yongsheng Zhang*, Mater. Today Phys., 2025, 55, 101754.

8. Phonon softening enhanced superconductivity in YTiSi electride under pressure, Zihao Xu, Jiaxiang Li, Peng-Fei Liu, Rui Xiong, Zhou Cui, Cuilian Wen*, Bao-Tian Wang*, and Baisheng Sa*, J. Mater. Chem. C, 2025, 13, 8753-8762.

9. Materials Physics in Thermoelectric Materials, Bao-Tian Wang and Peng-Fei Liu, MDPI, Book, 2025.

10. The interfacial trapped charge of quintuple-layers Al₂O₃ induced by point defect, Xinli Wang, Zhentao Fu, Peng-Fei Liu, Bao-Tian Wang, and Wen Yin*, Appl. Phys. Lett. 2025, 126, 043504.

11. Supercompliant Lattice Boosts n-type AgSbTe₂ Thermoelectrics, Ruoyan Li, ShuaiHan, Chunyu Zhang, Suyao Liu, Wen Yin, Yuanguang Xia, Pengfei Liu, Zhen-Hua Ge, Dongyao Zhao, Bingchao Yang, Lulu Huang, Zhi Zhang, Yongsheng Zhang, Yuan Yu*, Bangzhi Ge*, and Chongjian Zhou*, Adv. Funct. Mater. 2025, 2502367.

12. The coupling effect of polarization and lattice strain on charge transfer between quintuple-layer Al₂X₃/Al₂Y₃ (X, Y= O, S, Se, Te; X≠Y) interfaces, Xinli Wang, Xianbiao Shi, Peng-Fei Liu, Bao-Tian Wang, and Wen Yin*, Comput. Mater. Sci., 2025, 246, 113463.

13. Lattice thermal conductivity reducing in Ca₃AlSb₃ and Ca₅Al₂Sb₆ by manipulating the covalent tetrahedral chain, Chi Zhang, Wenya Zhai, Jingyu Li, Jianbo Zhu, Zengfu Ou, Lanwei Li, Peng-Fei Liu, Xiaobing Liu, Yuli Yan, and Yongsheng Zhang*, Phys. Chem. Chem. Phys. 2024, 26, 28595-28605.

14. Strong low-energy rattling modes enabled liquid-like ultralow thermal conductivity in a well-ordered solid, Peng-Fei Liu†, Xiyang Li†, Jingyu Li, Jianbo Zhu, Zhen Tong, Maiko Kofu, Masami Nirei, Juping Xu, Wen Yin, Fangwei Wang, Tianjiao Liang, Lin Xie, Yongsheng Zhang, David J. Singh, Jie Ma, Hua Lin*, Junrong Zhang*, Jiaqing He*, and Bao-Tian Wang*, Natl. Sci. Rev., 2024, 11, nwae216.

15. Anti-dissolving Fe₂N₆ Site-Based Carbon Fiber Membranes for Binder-free Zn-air Batteries with a 200-Day Lifespan, Zi an Xu, Jian Zhu, Jingze Shao, Yu Xia, Peng-Fei Liu, Guangshe Li, Rouxi Chen, Shaoqing Chen, Jiacheng Wang, Shi Chen, Fu Qiang Huang, and Hsing-Lin Wang*, Energy Environ. Sci., 2024, 45, 101454.

16. Phononic and electronic properties of the superconducting topological metal ThMo₂Si₂C, Xian-Biao Shi†, Jingyu Li†, Jian-Guo Si, Lan-Ting Shi, Peng-Fei Liu, and Bao-Tian Wang*, Phys. Rev. B, 2024, 110, 075129.

17. Sm³⁺ as effective deactivator for enhanced ~3 μm laser emission in Er,Sm:SrLaAlO₄ crystal, Yiyang Lin, Ling Liang, Yijian Sun*, Jian Cheng, Yeqing Wang*, Pengfei Liu, Wei Wang, Jianhui Huang, Guoliang Gong, and Herui Wen, Spectrochim. Acta A Mol. Biomol. Spectrosc., 2024, 322, 124717.

18. Superconductivity of VSe₂ under pressure and charge doping: Suppressed charge density wave, Xin-Peng Fu, Zhen-Guo Fu*, Chong-Jie Mo, Bao-Tian Wang, Peng-Fei Liu, Guo-Jun Zhao, Ning Hao, and Ping Zhang*, Phys. Rev. B, 2024, 110, 014501.

19. Ultralow Two-Channel Thermal Conductivity in Aikinite, Jingyu Li, Liuming Wei, Zhuoyang Ti, Jianbo Zhu, Wenya Zhai, Hang Li*, and Peng-Fei Liu*, Mater. Today Phys., 2024, 45, 101454.

20. Machine learning accelerated discovery of superconducting two-dimensional Janus transition metal sulfhydrates, Jingyu Li, Liuming Wei, Xianbiao Shi, Lanting Shi, Jianguo Si, Peng-Fei Liu*, and Bao-Tian Wang*, Phys. Rev. B, 2024, 109, 174516.

21. Synthesis of Metal-Nitrogen-Carbon Electrocatalysts with Atomically Regulated Nitrogen-doped Polycyclic Aromatic Hydrocarbons, Shaoqing Chen†, Hui-Min Yan†, Jochi Tseng†, Shijie Ge, Xia Li, Lin Xie, Zian Xu, Peng-Fei Liu, Chongxuan Liu, Jie Zeng, Yang-Gang Wang*, and Hsing-Lin Wang*, J. Am. Chem. Soc., 2024, 146, 13703–13708.

22. Surface-induced a Local Electronegative Field to Engineer K-enriched Microenvironment for High-Performance Alkaline Hydrogen Evolution Reaction, Jie Chen*, Zhihuai Lin, Peng-Fei Liu, Hongze Cai, Jianpeng Zeng, Fengying Zheng, Yancai Li*, and Shunxing Li*, Sep. Purif. Technol., 2024, 347, 127538.

23. Entropy Engineering Enabled Atomically Dispersed Cu Doping Leading to Exceptionally High Thermoelectric Figure of Merit in n-type Lead Chalcogenides, Ziling Yuan†, Mengyue Wu†, Shuai Han†, Peng-Fei Liu, Zhenhua Ge, Bangzhi Ge, Menghua Zhu, Yadong Xu, Wanqi Jie, Dongyao Zhao, Bingchao Yang, Yongsheng Zhang, Ming Liu, Min Zhu, Chao Li*, Yuan Yu*, and Chongjian Zhou*, Energy Environ. Sci., 2024, 17, 2921-2934.

24. Electron-phonon driven charge density wave and superconductivity in a 1T-TaSi₂N₄ monolayer, Luo Yan, Ruiqi Ku, Jian-Guo Si, Peng-Fei Liu, Hao Gao*, Liujiang Zhou*, and Bao-Tian Wang*, Phys. Rev. B, 2024, 109, 134502.

25. Prediction of pressure-induced superconductivity in ternary systems YScH_2n (n=3-6), Lan-Ting Shi†, Jian-Guo Si†, Robin Turnbull, Akun Liang, Peng-Fei Liu, and Bao-Tian Wang*, Phys. Rev. B, 2024, 109, 054512.

26. High-valence metal engineered trimetallic organic framework derived S, C co-doped FeNiCeP nanospheres for proficient self-powered overall water splitting, Qianqian Wang，Xiaoyan Ma*, Wei You, Pengcheng Ma, Ran Bi, Senyang Song, Fang Chen, Fengjin Qu, Xinli Wang, and Peng-Fei Liu, Chem. Eng. J., 2024, 148712.

27. Crystal-liquid duality driven ultralow two-channel thermal conductivity in α-MgAgSb, Jingyu Li† Xiyang Li†, Yongsheng Zhang, Jianbo Zhu, Enyue Zhao, Maiko Kofu, Kenji Nakajima, Maxim Avdeev, Peng-Fei Liu*, Jiehe Sui, Huaizhou Zhao, Fangwei Wang*, and Junrong Zhang*, Appl. Phys. Rev., 2024, 11, 011406.

28. Tunable Magneto-Seebeck effect in Co₂FeSi/MgO/Co₂FeSi heterostructure via optimized interfacial engineering, Jingyu Li†, Xianbiao Shi†, Yurong Jin, Le Ma, Liuming Wei, Chi Zhang, Hang Li*, and Peng-Fei Liu*, Sci. China-Phys. Mech. Astron., 2024, 67, 237011.

29. Effective Desolvation of Cation by Cellulose Nanofibrils for High-Performance Zinc Hybrid Supercapacitors, Yuchen Sun, Junjie He*, Bin Xie, Lin Zhang, Hongmei Zhao, Lei Zhao, Peng-Fei Liu, and Jing Li*, J. Energy Storage, 2024, 78, 110037.

30. Strong-coupling superconductivity with T_c above 70 K in Be-decorated monolayer T-graphene, Liu Yang†, Peng-Fei Liu†, Hao-Dong Liu, Ya-Ping Li, Na Jiao, Hong-Yan Lu*, Bao-Tian Wang*, and Ping Zhang*, Sci. China-Phys. Mech. Astron., 2024, 67, 217412.

31. Superconductivity in Ca₃H₂ electride at moderate pressure, Ziqiang Chen, Teng Xie, Peng-Fei Liu, Rui Xiong, Zhou Cui, Zihao Xu, Cuilian Wen*, Bao-Tian Wang*, and Baisheng Sa*, J. Mater. Chem. C, 2023, 11, 16728-16738.

32. Wavelike tunneling of phonons dominates glassy thermal conductivity in crystalline Cs₃Bi₂I₆Cl₃, Jingyu Li, Liuming Wei, Zhuoyang Ti, Le Ma, Yuli Yan, Guangbiao Zhang*, and Peng-Fei Liu*, Phys. Rev. B, 2023, 108, 224302.

33. Coexistence of superconductivity and topological aspects in beryllenes, Jingyu Li, Muchun Guo, Jianguo Si, Lanting Shi, Xianbiao Shi, Jiang-Jiang Ma, Qinyong Zhang, David J. Singh, Peng-Fei Liu*, and Bao-Tian Wang*, Mater. Today Phys., 2023, 38, 101257.

34. Study on the structure, electronics, and optics of gold cluster functionalized Mo₂C based on strong metal support interaction: A comprehensive DFT study, Ji-Kang Zhao, Jun Liu, Jing Yang*, Peng-Fei Liu, and Fen Qiao*, Colloids Surf. A Physicochem. Eng. Asp., 2023, 679, 132552.

35. Bidentate oxalate ion enhancing water-resistant stability and exciton recombination behavior of blue CsPb(Br/Cl)₃ quantum dots, Le Ma†, Xiansheng Li†, Xuehan Chen, Jingyu Li, Peng-Fei Liu, Changting Wei, Qingshan Ma*, Leimeng Xu*, Wenhua Zhang*, and Jizhong Song*, Chem. Eng. J., 2023, 474, 145732.

36. Molecular-Level Insights into Efficient Immobilization of Gas-Phase Elemental Mercury by a Selenium Cluster-Functionalized Carbon Surface: A DFT Study, Qi Wang, Jing Yang*, Yu Fan, and Peng-Fei Liu, Ind. Eng. Chem. Res., 2023, 62, 13773–13779.

37. Computational Understanding and Prediction of 8-Electron Half-Heusler Compounds with Unusual Suppressed Phonon Conduction, Jianbo Zhu†, Liangjun Xie†, Zhuoyang Ti†, Jingyu Li, Muchun Guo, Xuemei Zhang, Peng-Fei Liu, Lingling Tao, Zihang Liu*, Yongsheng Zhang*, and Jiehe Sui*, Appl. Phys. Rev., 2023, 10, 031405.

38. Strain-dependent electronic and mechanical properties in one-dimensional topological insulator Nb₄SiTe₄, Siyuan Liu, Huabing Yin*, and Peng-Fei Liu*, Phys. Rev. B, 2023, 108, 045411.

39. Unique [Sb₆O₂S₁₃]^12– finite chain in oxychalcogenide Ba₆Sb₆O₂S₁₃ leading to ultra-low thermal conductivity and giant birefringence, Yong-Fang Shi, Shenghua Zhou, Peng-Fei Liu, Xintao Wu, Hua Lin*, and Qi-Long Zhu*, Inorg. Chem. Front., 2023, 10, 4425-4434.

40. Structure-Induced Enhanced Dissolving Properties of Mg(OH)₂ Prepared by Glycine-Assisted MgO Hydration, Xiaojia Tang*, Zhongyuan Du, Yufei Wang, Yimin Zhu*, Cise Unluer, and Peng-Fei Liu, Cryst. Res. Technol., 2023, 58, 2300074.

41. Microscopic mechanisms of glasslike lattice thermal conductivity in tetragonal α-CsCu₅Se₃, Qing-Yu Xie, Peng-Fei Liu, Jiang-Jiang Ma, Li-Ming Wu, Kai-Wang Zhang*, and Bao-Tian Wang*, Phys. Rev. B, 2023, 108, 014302.

42. Surface charge induced ferroelectric semiconductor-to-metal transition in quintuple-layer Al₂S₃, Xinli Wang, Juping Xu, Peng-Fei Liu, Bao-Tian Wang, and Wen Yin*, Phys. Rev. B, 2023, 107, 235307.

43. Topological and superconducting properties in bilayer kagome metals YT₆Sn₆ (T=V, Nb, Ta), Lan-Ting Shi†, Jian-Guo Si†, Akun Liang, Robin Turnbull, Peng-Fei Liu, and Bao-Tian Wang*, Phys. Rev. B, 2023, 107, 174509.

44. Size effect of ruthenium nanoparticles on water cracking properties with different crystal planes for boosting electrocatalytic hydrogen evolution, Qikang Wua, Xiaobo Yang, Jing Yang, Peng-Fei Liu, Guixiang Ding, Zheng Chen*, and Guangfu Liao*, J. Colloid Interface Sci., 2023, 644, 238-245.

45. The tunable interface charge transfer by polarization in two dimensional polar Al₂O₃/MoSO heterostructures, Xinli Wang, Juping Xu, Peng-Fei Liu, Bao-Tian Wang, and Wen Yin*, J. Mater. Chem. A, 2023, 11, 10628-10645.

46. A comprehensive DFT study of the stabilization of methyl-mercury over Ag nanoparticles, Jing Yang*, Ji-Kang Zhao, Qing-An Sun, Yu Fan, Peng-Fei Liu, and Fen Qiao*, Mater. Today Commun., 2023, 35, 105933.

47. Computational Studies on Functionalized Janus MXenes MMʹCT₂ (MMʹCT₂, M, Mʹ = Zr, Ti, Hf, M ≠ Mʹ, ; T = -O, -F, -OH): Photoelectronic Properties and Potential Photocatalytic Activities, Kuangwei Xiong*, Ziqiang Cheng, Jianpeng Liu, Peng-Fei Liu, and Zhenfa Zi, RSC Adv., 2023, 13, 7972-7979.

48. High‐Density Atomic Fe–N4/C in Tubular, Biomass‐Derived, Nitrogen‐Rich Porous Carbon as Air‐Electrodes for Flexible Zn–Air Batteries, Chuanlai Jiao†, Zian Xu†, Jingze Shao†, Yu Xia, Jochi Tseng, Guangyuan Ren, Nianji Zhang, Pengfei Liu, Chongxuan Liu, Guangshe Li, Shi Chen, Shaoqing Chen*, and Hsing-Lin Wang*, Adv. Funct. Mater., 2023, 2213897.

49. Improving the intrinsic conductivity of δ-MnO₂ by indium doping for high-performance neutral aqueous sodium-ion supercapacitors with commercial-level mass-loading, Borui Li, Yanfang Chu, Bin Xie, Yuchen Sun, Lin Zhang, Lei Zhao, Hongmei Zhao, Peng-Fei Liu, and Junjie He*, J. Mater. Chem. A, 2023, 11, 2133-2144.

50. Effects of Ce addition on the oxidation behavior of Ni-28W-6Cr superalloy, Shulin Liu, Xiang-Xi Ye*, Chen Ming*, Shuai Yan, Yanyan Jia, Huaican Chen, Peng-Fei Liu, Jifeng Li, and Xingtai Zhou*, J. Alloys Compd., 2023, 933, 167725.

51. Hydrogen production performance and theoretical mechanism analysis of chain-like ZnO/ZnS heterojunction, Fen Qiao*, Wenjie Liu, Jing Yang, Jiaren Yuan, Kaiyue Sun, and Peng-Fei Liu, Int. J. Hydrogen Energ., 2023, 48, 953-963.

52. Superconductivity and topological properties in the kagome metals CsM₃Te₅ (M=Ti, Zr, Hf): A first-principles investigation, Jian-Guo Si†, Lan-Ting Shi†, Peng-Fei Liu, Ping Zhang, and Bao-Tian Wang*, Phys. Rev. B, 2022, 106, 214527.

53. A study of two-dimensional single atom-supported MXenes as hydrogen evolution reaction catalysts using DFT and machine learning, Hongxing Liang*, Peng-Fei Liu*, Min Xu, and Edouard Asselin, Int. J. Quantum Chem., 2022, 123, e27055.

54. Synergistic Defect Engineering for Improving n-type NbFeSb Thermoelectric Performance through High-Throughput Computations, Jingyu Li†, Jianbo Zhu†, Zhuoyang Ti, Wenya Zhai, Liuming Wei, Chi Zhang, Peng-Fei Liu*, and Yongsheng Zhang*, J. Mater. Chem. A, 2022, 10, 24598-24610.

55. Ultralow thermal conductivity and anisotropy thermoelectric performance in layered materials LaMOCh (M=Cu, Ag; Ch=S, Se), Jiang-Jiang Ma†, Qing-Yi Liu†, Peng-Fei Liu, Ping Zhang, Biplab Sanyal, Tao Ouyang*, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2022, 24, 21261-21269.

56. Superconductivity and topological states in hexagonal TaC and NbC, Xiang-Gui Li, Jian-Guo Si*, Lan-Ting Shi, Peng-Fei Liu, Ping Zhang, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2022, 24, 18419-18426.

57. Fluff spherical Co–Ni₃S₂/NF for enhanced hydrogen evolution, Kaiyue Sun, Fen Qiao*, Jing Yang, Haitao Li*, Yi Cui, and Peng-Fei Liu, Int. J. Hydrogen Energ., 2022, 47, 27986-27995.

58. Two-gap superconductivity in a Janus MoSH monolayer, Peng-Fei Liu†, Feipeng Zheng†, Jingyu Li, Jian-Guo Si, Liuming Wei, Junrong Zhang, and Bao-Tian Wang*, Phys. Rev. B, 2022, 105, 245420.

59. Ta₄SiTe₄: A possible one-dimensional topological insulator, Siyuan Liu, Huabing Yin*, David J. Singh, and Peng-Fei Liu*, Phys. Rev. B, 2022, 105, 195419.

60. Monolayer SnI₂: an excellent p-type thermoelectric material with ultralow lattice thermal conductivity, Qing-Yu Xie, Peng-Fei Liu, Jiang-Jiang Ma, Fang-Guang Kuang, Kai-wang Zhang*, and Bao-Tian Wang*, Materials, 2022, 15, 3147.

61. Topological Superconductivity in Rashba Spin-Orbital Coupling Suppressed Monolayer β-Bi₂Pd, Xin-Hai Tu, Peng-Fei Liu, Wen Yin, Jun-Rong Zhang, and Bao-Tian Wang*, Mater. Today Phys., 2022, 24, 100674.

62. First-principles prediction of superconductivity in high-buckled two-dimensional tin, Chao Liu†, Peng-Fei Liu†, Xin-Hai Tu, Ling Shang, Ping Zhang, Wei Ren*, and Bao-Tian Wang*, ACS Appl. Electron. Mater., 2022, 4, 2062-2069.

63. Superconductivity in Mo-P Compounds Under Pressure and in Double-Weyl Semimetal Hex-MoP₂, Xin-Hai Tu†, Tao Bo†, Peng-Fei Liu, Wen Yin, Ning Hao*, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2022, 24, 7893-7900.

64. Low thermal conductivity and high performance anisotropic thermoelectric properties of XSe (X=Cu, Ag, Au) monolayers, Qing-Yu Xie, Jiang-Jiang Ma, Qing-Yi Liu, Peng-Fei Liu, Pei Zhang, Kai-Wang Zhang*, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2022, 24, 7303-7310.

65. Atomically Dispersed Cobalt in Core-Shell Carbon Nanofiber Membranes as Super-Flexible Freestanding Air-electrodes for Wearable Zn-air Batteries, Zian Xu†, Jian Zhu†, Jingze Shao†, Yu Xia, Jochi Tseng, Chuanlai Jiao, Guangyuan Ren, Peng-Fei Liu, Guangshe Li, Rouxi Chen*, Shaoqing Chen*, Fuqiang Huang*, and Hsing-Lin Wang*, Energy Stor. Mater., 2022, 47, 365-375.

66. Density Functional Theory plus U Study of Methanol Adsorption and Decomposition on CuO Surfaces with Oxygen Vacancy, Lu Liu*, Peng Gong, Guangcai Shao, Pengfei Liu, and Junfeng Wang, Aerosol Air Qual. Res., 2022, 22, 210253.

67. A novel 2D material with intrinsically low thermal conductivity of Ga₂O₃(100)：First-principles investigations, Wenya Zhai, Lanwei Li, Mengmeng Zhao, Qiuyuan Hu, Jingyu Li, Gui Yang, Yuli Yan*, Chi Zhang*, and Peng-Fei Liu*, Phys. Chem. Chem. Phys., 2022, 24, 4613-4619.

68. From Cc to P6₃mc: Structural Variation in La₃S₂Cl₂[SbS₃] and La₃OSCl₂[SbS₃] Induced by the Isovalent Anion Substitution, Hua-Jun Zhao*, He-Di Yang, Peng-Fei Liu, and Hua Lin*, Cryst. Growth Des., 2022, 22, 1437-1444.

69. Charge density wave and pressure-dependent superconductivity in the kagome metal CsV₃Sb₅: A first-principles study, Jian-Guo Si, Wen-Jian Lu*, Yu-Ping Sun, Peng-Fei Liu, and Bao-Tian Wang*, Phys. Rev. B, 2022, 105, 024517.

70. Phonon transport in Zintl Ba₂ZnX₂ (X=As, Sb, and Bi): A first-principles study, Wenya Zhai, Lanwei Li, Mengmeng Zhao, Qiuyuan Hu, Jingyu Li, Gui Yang, Yuli Yan*, Chi Zhang*, and Peng-Fei Liu*, Mater. Sci. Semicond. Process., 2022, 141, 106446.

71. Dual regulation both intrinsic activity and mass transport for self-supported electrodes using in anion exchange membrane water electrolysis, Lei Wan, Ziang Xu, Peican Wang, Peng-Fei Liu, Qin Xu, and Baoguo Wang*, Chem. Eng. J., 2022, 431, 133942.

72. Type-II Dirac cones and electron-phonon interaction in monolayer biphenylene from first-principles calculations, Peng-Fei Liu, Jingyu Li, Chi Zhang, Xin-Hai Tu, Junrong Zhang, Ping Zhang, Bao-Tian Wang*, and David J. Singh, Phys. Rev. B, 2021, 104, 235422.

73. Computational study of the curvature-promoted anchoring of transition metals for water splitting, Weiwei Liu†, Youchao Kong†*, Bo Wang, Xiaoshuang Li*, Peng-Fei Liu, Alain R. Puente Santiago, and Tianwei He, Nanomaterials, 2021, 11, 3173.

74. Neutron scattering study of the kagome metal Sc₃Mn₃Al₇Si₅, Xiyang Li*, ‪Dalmau Reig-i-Plessis, Peng-Fei Liu, Shan Wu, Bao-Tian Wang, Alannah Hallas, M. B. Stone, ‪Collin Broholm, and Meigan C. Aronson, Phys. Rev. B, 2021, 104, 134305.

75. Beyond the Limit of Goldschmidt Tolerance Factor: Crystal Surface Engineering to Boost the α-Phase Stability of Formamidinium-Only Hybrid Inorganic–Organic Perovskites, Junjie He*, Yanfang Chu, Yuchen Sun, Rui Zhang, Jing Li*, Lei Zhao, Hongmei Zhao, Peng-Fei Liu, and Song Li*, Sol. RRL, 2021, 5, 2100188.

76. Role of the Interfacial Effect between the Substrate and Co(OH)₂ Layer in Electrochemical Oxygen Evolution, Peican Wang, Runzhi Wang, Qin Xu, Ziang Xu, Lei Wan, Yuqun Lin, Peng-Fei Liu, and Baoguo Wang*, ACS Appl. Energy Mater., 2021, 4, 9, 9487-9497.

77. A novel Mn⁴⁺-activated layered oxide-fluoride perovskite-type KNaMoO₂F₄ red phosphor for wide gamut warm white light-emitting diodes backlight, Jiao Wu, Bo Wang*, Zhiyuan Liu, Kang Zhang, Xiaoshuang Li, Jianhui Huang, Peng-Fei Liu, and Qingguang Zeng*, Dalton Trans., 2021, 50, 11189-11196.

78. Significant enhancement of VOCs conversion by facile mechanochemistry coupled MnO₂ modified fly ash: Mechanism and application, Jun Liu, Nan Shi, Tao Wang*, Jing Yang, Peng-Fei Liu, Yongsheng Zhang, and Wei-Ping Pan, Fuel, 2021, 304, 121443.

79. Octahedral rotations trigger electronic and magnetic transitions in Strontium manganate under volume expansion, Xujing Li, Huaican Chen, Peng-Fei Liu, Juping Xu, Bao-Tian Wang*, and Wen Yin*, J. Phys.: Condens. Matter, 2021, 33, 365501.

80. Novel two-dimensional PC₅ with the Dirac cone and edge size dependence, Ling Shang, Peng-Fei Liu, Heng Gao, Wei Wu, Yin Wang, Zhibin Gao, Bao-Tian Wang*, and Wei Ren*, Phys. Status Solidi Rapid Res. Lett., 2021, 16, 2100203.

81. Anharmonicity and ultralow thermal conductivity in layered Oxychalcogenides BiAgOCh (Ch=S, Se, and Te), Jingyu Li†, Wenya Zhai†, Chi Zhang, Yuli Yan*, Peng-Fei Liu*, and Gui Yang, Mater. Adv., 2021, 2, 4876-4882.

82. A₃Mn₂Sb₃S₈ (A = K and Rb): A new type of multifunctional infrared nonlinear optical materials based on unique three-dimensional open frameworks, Yu Xiao, Man-Man Chen, Ya-Ying Shen, Peng-Fei Liu, Hua Lin*, and Yi Liu*, Inorg. Chem. Front., 2021, 8, 2835-2843.

83. Quadruple-layer group-IV tellurides: Low thermal conductivity and high performance two-dimensional thermoelectric materials, Qiang-Lin Wei, Xue-Liang Zhu, Peng-Fei Liu, Yi-Yuan Wu, Jiang-Jiang Ma, Yi-Bao Liu, Yu-Hong Li*, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2021, 23, 6388-6396.

84. First-Principles Prediction of Ideal Type-II Weyl Phonons in Wurtzite ZnSe, Peng-Fei Liu, Jingyu Li, Xin-Hai Tu, Hang Li, Junrong Zhang, Ping Zhang, Qiang Gao*, and Bao-Tian Wang*, Phys. Rev. B, 2021, 103, 094306.

85. Structural diversities in centrosymmetric La₈S₄Cl₈La₁₂S₈Cl₄[SbS₃]₈ and non-centrosymmetric Ln₁₂S₈Cl₈[SbS₃]₄ (Ln = La and Ce): Syntheses, crystal and electronic structures, and optical properties, Hua-Jun Zhao*, Peng-Fei Liu, and Li-Ming Wu*, Dalton Trans., 2021, 50, 2075-2082.

86. Ultralow thermal conductivity in a quaternary semiconducting chalcogenide Cs₄[Ho₂₆Cd₇Se₄₈] with an unprecedented closed-cavity architecture, Hong Chen, Peng-Fei Liu, Hua Lin*, and Xin-Tao Wu*, Inorg. Chem. Front., 2021, 8, 1049-1055.

87. Ba₃[LiSbS₂(S₂)₂Cl₂]: The first zero-dimensional (0D) lithium metal thioantimonate featuring molecular anions of [LiSbS₂(S₂)₂Cl₂]^6–, Hua-Jun Zhao* and Peng-Fei Liu, J. Solid State Chem., 2021, 294, 121873.

88. Theoretical insights into heterogeneous single-atom Fe1 catalysts supported by graphene-based substrates for water splitting, Jing Yang*, Yu Fan, and Peng-Fei Liu, Appl. Surf. Sci., 2021, 540, 148245.

89. Surface-structure Sensitive Chemical Diffusivity and Reactivity of CO Adsorbates on Noble Metal Electrocatalysts, Dongyan Shen, Yong Liu, Guangxing Yang*, Hao Yu, Peng-Fei Liu, and Feng Peng*, Appl. Catal. B-Environ., 2021, 281, 119522.

90. A new type of novel salt-inclusion chalcogenides with ultralow thermal conductivity, Hong Chen, Peng-Fei Liu, Hua Lin*, and Xin-Tao Wu*, Chem. Commun., 2020, 56, 15149-15152.

91. Significant enhancement of the thermoelectric properties of CaP₃ through reducing dimensionality, Xue-Liang Zhu, Peng-Fei Liu, Yiyuan Wu, Ping Zhang, Guofeng Xie*, and Bao-Tian Wang*, Mater. Adv., 2020, 1, 3322-3332.

92. Electron-phonon coupling superconductivity in two-dimensional orthorhombic MB₆ (M = Mg, Ca, Ti, Y) and hexagonal MB₆ (M = Mg, Ca, Sc, Ti), Tao Bo, Peng-Fei Liu, Luo Yan, and Bao-Tian Wang*, Phys. Rev. Materials, 2020, 4, 114802.

93. Structural, electronic and optical properties of S-doped, Sc-doped and Sc-S co-doped anatase TiO₂: a DFT+U calculation, Kuangwei Xiong*, Qianjun Zheng, Ziqiang Cheng, and Peng-Fei Liu, Eur. Phys. J. B, 2020, 93, 201.

94. Prediction of superconductivity and topological aspects in single-layer β-Bi₂Pd, Peng-Fei Liu†, Jingyu Li†, Xin-Hai Tu, Huabing Yin, Baisheng Sa, Junrong Zhang, David J. Singh*, and Bao-Tian Wang*, Phys. Rev. B, 2020, 102, 155406.

95. First-principles investigation on the transport properties of quaternary CoFeRGa (R=Ti, V, Cr, Mn, Cu, and Nb) Heusler compounds, Beibei Shi, Jingyu Li, Chi Zhang, Wenya Zhai, Shujuan Jiang, Wenxuan Wang, Dong Chen, Yuli Yan, Guangbiao Zhang*, and Peng-Fei Liu*, Phys. Chem. Chem. Phys., 2020, 22, 23185-23194.

96. Salt-Inclusion Chalcogenide [Ba₄Cl₂][ZnGa₄S₁₀]: Rational Design of the IR Nonlinear Optical Material with Superior Comprehensive Performance Derived from AgGaS₂, Hong Chen†, Yan-Yan Li†, Bingxuan Li, Peng-Fei Liu, Hua Lin*, Qi-Long Zhu*, and Xin-Tao Wu*, Chem. Mater., 2020, 32, 8012-8019.

97. Multi‐Directional Intrinsic Piezoelectricity of 2D Metal Chalcogen‐Diphosphate ABP₂X₆ Monolayers, Shujuan Jiang, Huabing Yin*, Jingyu Li, Lu Liu, Xiaobo Shi, Yuli Yan, Chang Liu, Guang-Ping Zheng*, and Peng-Fei Liu*, Phys. Status Solidi Rapid Res. Lett., 2020, 14, 2000321.

98. Ternary multicomponent Ba/Mg/Si compounds with inherent bonding hierarchy and rattling Ba atoms toward ultralow lattice thermal conductivity, Jingyu Li†, Jinfeng Yang†, Beibei Shi, Wenya Zhai, Chi Zhang, Yuli Yan*, and Peng-Fei Liu*, Phys. Chem. Chem. Phys., 2020, 22, 18556-18561.

99. Hydrodeoxygenation of phenolic compounds and raw lignin-oil over bimetallic RuNi catalyst: an experimental and modeling study focusing on absorption properties, Rongxuan Li, Jiajian Qiu, Hongquan Chen, Riyang Shu*, Ying Chen, Yong Liu*, and Peng-Fei Liu, Fuel, 2020, 281, 118758.

100. Controlled synthesis of bifunctional NiCo₂O₄@FeNi LDH core-shell nanoarray air electrodes for rechargeable zinc-air batteries, Lei Wan, Zeheng Zhao, Xiaoxia Chen, Peng-Fei Liu, Peican Wang, Ziang Xu, Yuqun Lin, and Baoguo Wang*, ACS Sustainable Chem. Eng., 2020, 8, 30, 11079-11087.

101. Enhanced absorption properties of bimetallic RuCo catalyst for the hydrodeoxygenation of phenolic compounds and raw lignin-oil, Riyang Shu, Rongxuan Li, Yong Liu*, Chao Wang, Peng-Fei Liu, and Ying Chen*, Chem. Eng. Sci., 2020, 227, 115920.

102. Theoretical dissection of superconductivity in two dimensional honeycomb borophene oxide B₂O crystal with a high stability, Luo Yan, Peng-Fei Liu, Hengtao Li, Yong Tang, Junjie He, Xingyong Huang, Liujiang Zhou*, and Bao-Tian Wang*, npj Comput. Mater., 2020, 6, 94.

103. Lattice vibrational modes and phonon thermal conductivity of single-layer GaGeTe, Jingyu Li†, Peng-Fei Liu†, Chi Zhang, Xiaobo Shi, Shujuan Jiang, Weizhen Chen, Huabing Yin*, and Bao-Tian Wang*, J. Materiomics, 2020, 6, 723-728.

104. Complete spin gapless semiconductivity in equiatomic quarternary Heusler material TiZrMnAl, Liyu Hao†, Puxin Cheng†, Rabah Khenata, Peng-Fei Liu, Xiaotian Wang*, and Tie Yang*, J. Magn. Magn. Mater., 2020, 508, 166880.

105. Solvent-free hydrodeoxygenation of bio-lipids into renewable alkanes over NiW bimetallic catalyst under mild conditions, Shiyou Xing†, Yong Liu†, Xiaochun Liu, Ming Li, Junying Fu, Peng-Fei Liu, Pengmei Lv*, and Zhongming, Appl. Catal. B-Environ., 2020, 269, 118718.

106. Evidence for ferroelectricity of all-inorganic perovskite CsPbBr₃ quantum dots, Xia Li, Shaoqing Chen, Peng-Fei Liu, Yuelan Zhang, Yan Chen, Hsing-Lin Wang*, Hongming Yuan*, and Shouhua Feng, J. Am. Chem. Soc., 2020, 142, 7, 3316-3320.

107. Ultralow thermal conductivity from transverse acoustic phonon suppression in distorted crystalline α-MgAgSb, Xiyang Li†, Peng-Fei Liu†, Enyue Zhao, Zhigang Zhang, Tatiana Guidi, Manh Duc Le, Maxim Avdeev, Kazutaka Ikeda, Toshiya Otomo, Maiko Kofu, Kenji Nakajima, Jie Chen, Lunhua He, Yang Ren, Xun-Li Wang, Bao-Tian Wang*, Zhifeng Ren*, Huaizhou Zhao*, and Fangwei Wang*, Nat. Commun., 2020, 11, 942.

108. High thermoelectric performance of new two-dimensional IV-VI compounds: a first-principles study, Xue-Liang Zhu, Cai-Hong Hou, Ping Zhang, Heng-Yu Yang, Peng-Fei Liu*, Guofeng Xie*, and Bao-Tian Wang*, J. Phys. Chem. C, 2020, 124, 1812–1819.

109. Correlation between microstructure and dissolution property of magnesium hydroxide synthesized via magnesia hydroxylation: effect of hydration agents, Xiao-Jia Tang, Zhong-Yuan Du, Yi-Min Zhu*, Peng-Fei Liu, Xiao-Yi Li, Xue-Lu Xu, Yu-Zhe Zhao, and Hai-Bo Kuang*, J. Clean. Prod., 2020, 249, 119371.

110. Superconductivity in predicted two dimensional XB₆ (X = Ga, In), Luo Yan, Tao Bo, Peng-Fei Liu, Liujiang Zhou, Junrong Zhang, Minghua Tang, Yongguang Xiao*, and Bao-Tian Wang*, J. Mater. Chem. C, 2020, 8, 1704-1714.

111. Effects of structure and electronic properties of spinel ferrites on their emissivity in middle and short wavebands, Jian Zhang, Simei He, Yan Ma, Bo Jiang, Peng-Fei Liu, Huanmei Yuan, Zefei Zhang, and Hao Bai*, J. Solid State Chem., 2020, 282, 121089.

112. Trap distribution and photo-stimulated luminescence in LaSrAl₃O₇: Eu²⁺ long-lasting phosphors for optical data storage, Bo Wang*, Hongwei Wang, Jianhui Huang, Jiangcong Zhou*, and Peng-Fei Liu, J. Am. Ceram. Soc., 2020, 103, 315-323.

113. Theoretical study of the electronic, magnetic, mechanical and thermodynamic properties of the spin gapless semiconductor CoFeMnSi, Xingwen Tan*, Jiaxue You, Peng-Fei Liu, and Yanfeng Wang, Crystals, 2019, 9, 678.

114. The effect of CuFe₂O₄ ferrite phase evolution on 3-5 μm waveband emissivity, Jian Zhang, Ye Han*, Fei Wang, Peng-Fei Liu, Xu Zhang, Huanmei Yuan, and Zefei Zhang, Ceram. Int., 2019, 46, 7694-7702.

115. Monolayer SnP₃: an excellent p-type thermoelectric material, Xue-Liang Zhu, Peng-Fei Liu, Junrong Zhang, Ping Zhang, Wu-Xing Zhou, Guofeng Xie*, and Bao-Tian Wang*, Nanoscale, 2019, 11, 19923-19932.

116. Electron-rich ruthenium on nitrogen-doped carbons promoting levulinic acid hydrogenation to γ-valerolactone: effect of metal-support interaction, Zhen Meng†, Yong Liu†, Guangxing Yang*, Yonghai Cao, Hongjuan Wang, Feng Peng, Peng-Fei Liu, and Hao Yu*, ACS Sustainable Chem. Eng., 2019, 7, 16501-16510.

117. Emergence of superconductivity in a Dirac nodal-line Cu₂Si monolayer: ab initio calculations, Luo Yan†, Peng-Fei Liu†, Tao Bo, Junrong Zhang, Minghua Tang, Yongguang Xiao*, and Bao-Tian Wang*, J. Mater. Chem. C, 2019, 7, 10926-10932.

118. Novel structures of two-dimensional tungsten boride and their superconductivity, Luo Yan, Tao Bo, Wenxue Zhang, Peng-Fei Liu, Yong-Guang Xiao*, Ming-Hua Tang*, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2019, 21, 15327-15338.

119. Quaternary semiconductor Ba₈Zn₄Ga₂S₁₅ featuring unique one-dimensional chains and exhibiting desirable yellow emission, Yan-Yan Li, Peng-Fei Liu, Hua Lin*, Li-Ming Wu*, Xin-Tao Wu, and Qi-Long Zhu*, Chem. Comm., 2019, 55, 7942-7945.

120. Understanding of transition metal (Ru, W) doping into Nb for improved thermodynamic stability and hydrogen permeability, Yang Wu, Zhongmin Wang*, Peng-Fei Liu, Tao Bo, Chongyan Hao, Chaohao Hu, Zhenxiang Cheng*, Bao-Tian Wang*, and Huaiying Zhou, Phys. Chem. Chem. Phys., 2019, 21, 17538-17545.

121. Topological and superconducting properties in YD₃ (D= In, Sn, Tl, Pb), Xin-Hai Tu, Peng-Fei Liu, and Bao-Tian Wang*, Phys. Rev. Materials, 2019, 3, 054202.

122. First-principles study of thermal transport properties in the two- and three-dimensional forms of Bi₂O₂Se, Xue-Liang Zhu, Peng-Fei Liu, Guo-Feng Xie*, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2019, 21, 10931-10938.

123. First-principles calculations of thermal transport properties in MoS₂/MoSe₂ bilayer heterostructure, Jiangjiang Ma, Jingjing Zheng, Xueliang Zhu, Peng-Fei Liu, Weidong Li, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2019, 21, 10442-10448.

124. Thermoelectric properties of hexagonal M₂C₃ (M = As, Sb, and Bi) monolayers from first-principles calculations, Xueliang Zhu, Peng-Fei Liu, Guofeng Xie*, Wuxing Zhou, Bao-Tian Wang, and Gang Zhang*, Nanomaterials, 2019, 9, 597.

125. Understanding cement hydration of cemented paste backfill: DFT study of water adsorption on tricalcium silicate (111) surface, Chongchong Qi, Lang Liu*, Jianyong He, Qiusong Chen, Li-Juan Yu, and Peng-Fei Liu, Minerals, 2019, 9, 202.

126. Monolayer Zr₂B₂: a promising two-dimensional anode material for Li-ion batteries, Guanghui Yuan†, Tao Bo†, Xiang Qi, Peng-Fei Liu, Zongyu Huang*, and Bao-Tian Wang*, Appl. Surf. Sci., 2019, 480, 448-453.

127. Tetragonal and trigonal Mo₂B₂: two new low-dimensional materials for Li-ion and Na-ion batteries, Tao Bo, Peng-Fei Liu, Jurong Zhang, Fangwei Wang, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2019, 21, 5178-5188.

128. Prediction of phonon-mediated superconductivity in two-dimensional Mo₂B₂, Luo Yan†, Tao Bo†, Peng-Fei Liu, Bao-Tian Wang*, Yongguang Xiao*, and Ming-Hua Tang, J. Mater. Chem. C, 2019, 7, 2589-2595.

129. Two-dimensional spin-valley-coupled Dirac semimetals in functionalized SbAs monolayers, Zhifeng Liu, Wanxiang Feng, Hongli Xin, Yinlu Gao, Peng-Fei Liu, Yugui Yao, Hongming Weng, and Jijun Zhao*, Mater. Horiz., 2019, 6, 781-787.

130. Application of first-principles theory in ferrite phases of cemented paste backfill, Chongchong Qi*, Andy Fourie, Qiusong Chen, Peng-Fei Liu, Miner. Eng., 2019, 133, 47-51.

131. Thermoelectric properties of hexagonal WN₆ from first-principles calculation, Xue-Liang Zhu, Peng-Fei Liu, Hao Gao, Guofeng Xie*, and Bao-Tian Wang*, ES Energy Environ., 2019, 3, 80-87.

132. Electronic structure and photoluminescence of Dy³⁺ single-doped and Dy³⁺/Tm³⁺ co-doped NaBi(WO₄)₂ phosphors, Jianhui Huang*, Weixiong You, Guoliang Gong, Guojue Liu, Peng-Fei Liu, and Bo Wang*, Opt. Mater., 2019, 88, 534-539.

133. First-principles study of electronic structure and superconductivity of PbTa₂Se, Wenxue Zhang, Peng-Fei Liu, and Bao-Tian Wang*, Mater. Res. Express, 2019, 6, 046001.

134. Effects of impurity doping on the luminescence performance of Mn⁴⁺-doped aluminates with the magnetoplumbite-type structure for plant cultivation, Xiaoshuang Li, Zikun Chen, Bo Wang*, Ruizhao Liang, Yongting Li, Lei Kang, and Peng-Fei Liu, Materials, 2019, 12, 86.

135. Ba₁₀Zn₇M₆Q₂₆: two new mid-infrared nonlinear optical crystals with T2 supertetrahedron 3D framework, Yanyan Li, Hui Wang, Bo-Wen Sun, Qin-Qin Ruan, Yan-Ling Geng, Peng-Fei Liu, Lei Wang, and Li-Ming Wu*, Cryst. Growth Des., 2019, 19, 2, 1190-1197.

136. Solid-state preparation, structural characterization, physical properties and theoretical studies of a series of novel rare-earth metal-chalcogenides with unprecedented closed cavities, Hong Chen, Peng-Fei Liu, Hua Lin*, Li-Ming Wu*, and Xin-Tao Wu, Cryst. Growth Des., 2019, 19, 1, 444-452.

137. Structural stability, electronic and magnetic properties of O-doped monolayer C₂N, Ying Chen, Guang-Hua Liu, Yi-Peng Li, Long-Juan Kong, and Peng-Fei Liu, Chinese J. Struc. Chem., 2019, 38, 76-82.

138. First-principles calculations of the ultralow thermal conductivity in two-dimensional group-IV selenides, Peng-Fei Liu, Tao Bo, Juping Xu, Wen Yin, Junrong Zhang, Fangwei Wang, Olle Eriksson, and Bao-Tian Wang*, Phys. Rev. B, 2018, 98, 235426.

139. Hexagonal M₂C₃ (M = As, Sb, and Bi) monolayers: new functional materials with desirable band gaps and ultrahigh carrier mobility, Peng-Fei Liu, Tao Bo, Zhifeng Liu, Olle Eriksson, Fangwei Wang, Jijun Zhao*, and Bao-Tian Wang*, J. Mater. Chem. C, 2018, 6, 12689-12697.

140. Modifying disordered sites with rational cations to regulate band-gaps and second harmonic generation responses markedly: Ba₆Li₂ZnSn₄S₁₆ vs Ba₆Ag₂ZnSn₄S₁₆ vs Ba₆Li_2.67Sn_4.33S₁₆, Rui-Huan Duan†, Rui-An Li†, Peng-Fei Liu, Hua Lin*, Yue Wang, and Li-Ming Wu*, Cryst. Growth Des., 2018, 18, 5609-5616.

141. Hexagonal Ti₂B₂ monolayer: a promising anode material offering high rate capability for Li-Ion and Na-Ion batteries, Tao Bo, Peng-Fei Liu, Juping Xu, Junrong Zhang, Fangwei Wang, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2018, 20, 22168-22178.

142. First-principles study of superconductivity in the two- and three-dimensional forms of PbTiSe₂: suppressed charge density wave in 1T-TiSe₂, Bao-Tian Wang*, Peng-Fei Liu, Jing-Jing Zheng, Wen Yin, and Fangwei Wang, Phys. Rev. B, 2018, 98, 014514.

143. Face-centered cubic MoS₂: a novel superconducting three-dimensional crystal more stable than layered T-MoS₂, Peng-Fei Liu and Bao-Tian Wang*, J. Mater. Chem. C, 2018, 6, 6046-6051.

144. Superconductivity in two-dimensional phosphorus carbide (β₀-PC), Bao-Tian Wang*, Peng-Fei Liu*, Tao Bo, Wen Yin, Olle Eriksson, Jijun Zhao, and Fangwei Wang, Phys. Chem. Chem. Phys., 2018, 20, 12362-12367.

145. Sr₅ZnGa₆S₁₅: a new quaternary non-centrosymmetric semiconductor with a 3D framework structure displaying excellent nonlinear optical performance, Hua Lin, Bing-Xuan Li, Hong Chen, Peng-Fei Liu, Li-Ming Wu, Xin-Tao Wu, and Qi-Long Zhu*, Inorg. Chem. Front., 2018, 5, 1458-1462.

146. Square transition-metal carbides MC₆ (M = Mo, W) as stable two-dimensional Dirac cone materials, Peng-Fei Liu, Yang Wu, Tao Bo, Ling Hou, Juping Xu, Hui-jie Zhang, and Bao-Tian Wang*, Phys. Chem. Chem. Phys., 2018, 20, 732-737.

147. Experimental and theoretical studies on the NLO properties of two quaternary non-centrosymmetric chalcogenides: BaAg₂GeS₄ and BaAg₂SnS₄, Hong Chen, Peng-Fei Liu, Bing-Xuan Li, Hua Lin, Li-Ming Wu*, and Xin-Tao Wu, Dalton Trans., 2018, 47, 429-437.

148. Synthesis and characterization of mixed alkali borophosphate with a new 1D chain: Li₃Cs₂BP₄O₁₄, Muhammad Ali Khan, Yan-Yan Li, Shang-Xiong Huang-Fu, Hong Chen, Li-Jun Zhang, Peng-Fei Liu, Ju-Song Yu, Rui-Huan Duan, and Ling Chen*, Inorg. Chim. Acta, 2017, 466, 174-179.

149. Ba₆Zn₇Ga₂S₁₆: a wide band gap sulfide with phase-matchable infrared NLO properties, Yan-Yan Li, Peng-Fei Liu, and Li-Ming Wu*, Chem. Mater., 2017, 29, 5259-5266.

150. Two-dimensional hexagonal M₃C₂ (M = Zn, Cd and Hg) monolayers: novel quantum spin Hall insulators and Dirac cone materials, Peng-Fei Liu, Liujiang Zhou*, Sergei Tretiak, and Li-Ming Wu*, J. Mater. Chem. C, 2017, 5, 9181-9187.

151. Vanadium sulfide sub-microspheres: A new near-infrared-driven photocatalyst, Yanli Zhou†, Peng-Fei Liu†, Fuyi Jiang, Jian Tian*, Hongzhi Cui*, and Jian Yang, J. Colloid Interface Sci., 2017, 498, 442-448.

152. Two phosphates: noncentrosymmetric Cs₆Mg₆(PO₃)₁₈ and centrosymmetric Cs₂MgZn₂(P₂O₇)₂, Yi-Gang Chen, Mei-Ling Xing, Peng-Fei Liu, Yao Guo*, Nan Yang, and Xian-Ming Zhang*, Inorg. Chem., 2017, 56, 845-851.

153. Two-dimensional hydrogenated molybdenum and tungsten dinitrides MN₂H₂ (M = Mo, W) as novel quantum spin hall insulators with high stability, Peng-Fei Liu, Liujiang Zhou*, Thomas Frauenheim, and Li-Ming Wu*, Nanoscale, 2017, 9, 1007-1013.

154. Tailored synthesis of nonlinear optical quaternary chalcohalides: Ba₄Ge₃S₉Cl₂, Ba₄Si₃Se₉Cl₂ and Ba₄Ge₃Se₉Cl₂, Peng-Fei Liu, Yan-Yan Li, Yu-Jun Zheng, Ju-Song Yu, Rui-Huan Duan, Hong Chen, Hua Lin, Ling Chen, and Li-Ming Wu*, Dalton Trans., 2017, 46, 2715-2721.

155. Syntheses and characterization of three new sulfides with large band gaps: acentric Ba₄Ga₄SnS₁₂, centric Ba₁₂Sn₄S₂₃ and Ba₇Sn₃S₁₃, Rui-Huan Duan, Peng-Fei Liu, Hua Lin, Shang-Xiong Huangfu, and Li-Ming Wu*, Dalton Trans., 2017, 46, 14771-14778.

156. Centrosymmetric to noncentrosymmetric structural transformation of new quaternary selenides induced by isolated dimeric [Sn₂Se₄] units: from Ba₈Ga₂Sn₇Se₁₈ to Ba₁₀Ga₂Sn₉Se₂₂, Yan-Yan Li, Jin-Qiu Wang, Peng-Fei Liu, Hua Lin, Ling Chen, and Li-Ming Wu*, RSC Adv., 2017, 7, 8082-8089.

157. Benzoquinone-bridged Co₂ complexes with different magnetic anisotropy induced by solvent molecules, Wenhai Cao, Xiaoquan Zhu, Peng-Fei Liu, Shaodong Su, Shengmin Hu, Yuehong Wen, Xintao Wu, and Tianlu Sheng*, Dalton Trans., 2017, 46, 3435-3437.

158. Ba₆Li₂CdSn₄S₁₆: lithium substitution simultaneously enhances band gap and SHG intensity, Rui-Huan Duan, Peng-Fei Liu, Hua Lin, Yu-Jun Zheng, Ju-Song Yu, Xin-Tao Wu, Shang-Xiong Huang-Fu, and Ling Chen*, J. Mater. Chem. C, 2017, 5, 7067-7074.

159. Synthesis, crystal structure, physical properties and theoretical studies of the new ternary sulfide with closed cavities: CsYb₇S₁₁, Yu-Jun Zheng, Peng-Fei Liu, Xin-Tao Wu, Li-Ming Wu*, and Hua Lin*, Chinese J. Struc. Chem., 2017, 36, 1780-1790.

160. Synthesis, crystal and electronic structures, and optical property of the chiral Y₄InSbS₉, Yue Wang, Hua-Jun Zhao, Yong-Fang Shi, Peng-Fei Liu, Xiao-Chuan Zou, and Yan-Rong Ren, Chinese J. Struc. Chem., 2017, 36, 1465-1471.

161. KBa₂(PO₃)₅: properties and comparison with isostructural polyphosphate compounds, Ali Khan Muhammad, Rui-Huan Duan, Yan-Yan Li, Peng-Fei Liu, Hua Lin*, and Ling Chen*, Chinese J. Struc. Chem., 2017, 36, 1283-1290.

162. Ba₁₃(BS₃)₆(SnS₆): synthesis, crystal structure, electronic structure, and optical property, Muhammad Ali Khan, Jin-Qing Wang, Peng-Fei Liu, Ling Chen*, and Yan-Yan Li*, Chinese J. Struc. Chem., 2017, 36, 204-210.

163. Syntheses, structures, and properties of sulfides constructed by SbS₄ teeter-totter polyhedra: Ba₃La₄Ga₂Sb₂S₁₅ and BaLa₃GaSb₂S₁₀, Rui-Huan Duan, Jin-Ni Shen, Chen-Sheng Lin, Peng-Fei Liu, Hua Lin, Shang-Xiong Huang-Fu, Hua-Jun Zhao, Muhammad Ali Khan, and Ling Chen*, Inorg. Chem. Front., 2017, 4, 123-130.

164. Syntheses of six and twelve membered borophosphate ring structure with nonlinear optical activity, Muhammad Ali Khan, Yan-Yan Li, Hua Lin, Li-Jun Zhang, Peng-Fei Liu, Hua-Jun Zhao, Rui-Huan Duan, Jin-Qiu Wang, and Ling Chen*, J. Solid State Chem., 2016, 243, 259-266.

165. The effect of indium substitution on the structure and NLO properties of Ba₆Cs₂Ga₁₀Se₂₀Cl₄, Yan-Yan Li, Peng-Fei Liu, Hua Lin, Mei-Tian Wang, and Ling Chen*, Inorg. Chem. Front., 2016, 3, 952-958.

166. Synthesis, crystal structure, and optical property of zero-dimensional quaternary thioborate: Ba₉B₃GaS₁₅, Jin-Qiu Wang, Peng-Fei Liu, Yan-Yan Li*, and Li-Ming Wu, Chinese J. Struc. Chem., 2016, 35, 1860-1867.

167. Thermoelectric properties of Ag-doped In₄Se_2.95 polycrystalline compounds, Yan-Chun Chen, Peng-Fei Liu, Ling Chen, and Li-Ming Wu*, Chinese J. Struc. Chem., 2016, 35, 1868-1875.

168. CsBi₄Te₆: a new facile synthetic method and mid-temperature thermoelectric performance, Hua Lin, Hong Chen, Ju-Song Yu, Yu-Jun Zheng, Peng-Fei Liu, Muhammad Ali Khan, and Li-Ming Wu*, Dalton Trans., 2016, 45, 11931-11934.

169. A graphene-like Mg₃N₂ monolayer: high stability, desirable direct band gap and promising carrier mobility, Peng-Fei Liu, Liujiang Zhou*, Thomas Frauenheim, and Li-Ming Wu*, Phys. Chem. Chem. Phys., 2016, 18, 30379-30384.

170. Li₃Cs₂M₂B₃P₆O₂₄ (M = Pb, Sr): borophosphates with double six-membered ring of [BP₂O₂]³⁻, Li-Jun Zhang, Yan-Yan Li, Peng-Fei Liu, and Ling Chen*, Dalton Trans., 2016, 45, 7124-7130.

171. Syntheses, structures, physical and electronic properties of quaternary semiconductors: Cs[RE₉Cd₄Se₁₈] (RE = Tb-Tm), Hua Lin, Hong Chen, Peng-Fei Liu, Ju-Song Yu, Yu-Jun Zheng, Khan Muhammad Ali, Ling Chen, and Li-Ming Wu*, Dalton Trans., 2016, 45, 5775-5782.

172. (Cs₆Cl)₆Cs₃[Ga₅₃Se₉₆]: a unique long period-stacking structure of layers made from Ga₂Se₆ dimers via cis or trans intralayer linking, Hua Lin, Hong Chen, Zi-Xiong Lin, Hua-Jun Zhao, Peng-Fei Liu, Ju-Song Yu, and Ling Chen*, Inorg. Chem., 2016, 55, 1014-1016.

173. New quantum spin Hall insulator in two-dimensional MoS₂ with periodically distributed pores, Peng-Fei Liu, Liujiang Zhou*, Thomas Frauenheim, and Li-Ming Wu*, Nanoscale, 2016, 8, 4915-4921.

174. Strong IR NLO material Ba₄MGa₄Se₁₀Cl₂: highly improved laser damage threshold via dual ion substitution synergy, Yan-Yan Li, Peng-Fei Liu, Lei Hu, Ling Chen, Hua Lin, Liu-Jiang Zhou, and Li-Ming Wu*, Adv. Opt. Mater., 2015, 3, 957-966.

175. The roles of Yb-substitution on thermoelectric properties of In_4-xYb_xSe₃, Su-Hua He, Peng-Fei Liu, Zi-Xiong Lin, Guo-Qiang Wang, Ling Chen, Zhao-Xing Wang, and Li-Ming Wu*, Acta Mater., 2015, 101, 16-21.

176. Synthesis, crystal and electronic structure, and optical property of the pentanary chalcohalide Ba₃KSb₄S₉Cl, Hua-Jun Zhao* and Peng-Fei Liu, J. Solid State Chem., 2015, 232, 37-41.

177. Thermoelectric properties of Ni-substituted polycrystalline In₄Se₃, Su-Hua He, Zi-Xiong Lin, Muhammad Ali Khan, Peng-Fei Liu, Ling Chen, and Li-Ming Wu*, Chinese J. Struc. Chem., 2015, 34, 1217-1223.