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  1. 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, in press.
  2. 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.
  3. 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.
  4. 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.
  5. 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.
  6. Materials Physics in Thermoelectric Materials , Bao-Tian Wang and Peng-Fei Liu, MDPI, Book, 2025.
  7. 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.
  8. 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.
  9. 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.
  10. 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.
  11. 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.
  12. 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.
  13. 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.
  14. 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.
  15. 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.
  16. 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.
  17. 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.
  18. 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.
  19. 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.
  20. 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.
  21. 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.
  22. Prediction of pressure-induced superconductivity in ternary systems YScH2 (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.
  23. 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.
  24. Crystal-liquid duality driven ultrallow 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.
  25. 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.
  26. 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.
  27. Strong-coupling superconductivity with Tc 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.
  28. 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.
  29. 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.
  30. 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.
  31. 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.
  32. 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.
  33. 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.
  34. 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.
  35. 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.
  36. 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.
  37. 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.
  38. 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.
  39. 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.
  40. 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.
  41. 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.
  42. 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.
  43. 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.
  44. 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.
  45. 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.
  46. 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.
  47. 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.
  48. 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.
  49. 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.
  50. 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.
  51. 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.
  52. 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.
  53. 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.
  54. 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.
  55. 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.
  56. Ta4SiTe4: A possible one-dimensional topological insulator , Siyuan Liu, Huabing Yin*, David J. Singh, and Peng-Fei Liu*, Phys. Rev. B, 2022, 105, 195419.
  57. 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.
  58. 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.
  59. 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.
  60. 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.
  61. 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.
  62. 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.
  63. 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.
  64. 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.
  65. 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.
  66. 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.
  67. 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.
  68. 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.
  69. 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.
  70. 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.
  71. 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.
  72. 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.
  73. 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.
  74. 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.
  75. 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.
  76. 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.
  77. 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.
  78. 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.
  79. 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.
  80. 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.
  81. 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.
  82. 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.
  83. 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.
  84. Controlled synthesis of bifunctional NiCo2O2@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.
  85. Enhanced absorption properties of bimetallic RuCo catalyst for the hydrodeoxygenation of phenolic compounds and raw lignin-ooil , Riyang Shu, Rongxuan Li, Yong Liu*, Chao Wang, Peng-Fei Liu, Ying Chen*, Chem. Eng. Sci., 2020, 227, 115920.
  86. 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.
  87. 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.
  88. 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.
  89. 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.
  90. 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.
  91. 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.
  92. High thermoelectric performance of new two-dimensional IV-VI compounds: a first-principles study , Xue-Liang Zhu, Peng-Fei Liu, Heng-Yu Yang, Ping Zhang, Guofeng Xie*, and Bao-Tian Wang*, J. Phys. Chem. C, 2020, 124, 1812–1819.
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