主持国家自然科学基金青年项目
          

部分代表性论文著作
[1] Peng Xu, Shiyou Chen, Bing Huang, H. J. Xiang, Xin-Gao Gong, and Su-Huai Wei, Stability and electronic structure of Cu2ZnSnS4 surfaces: First-principles study, Physical Review B, 2013, 88: 045427 
[2] Peng Xu, Shiyou Chen, Hong-Jun Xiang, Xin-Gao Gong, and Su-Huai Wei, Influence of Defects and Synthesis Conditions on the Photovoltaic Performance of Perovskite Semiconductor CsSnI3, Chemistry of Materials 2014, 26: 6068
[3]Peng Xu, All-inorganic perovskite CsPbI2Br as a promising photovoltaic absorber: a first-principles study, Journal of Chemistry Science, 2020, 132: 74
[4]Xiaoxia Yang, Jingya Tang, Peng Xu, and Fuxiang Liu, High-Throughput Computational Screening of Ternary Metal Sulfides with Enhanced Photovoltaic Properties through Flexible Compositional Optimization, Inorganic Chemistry, 2026. 
[5] Peng Xu, Yi Han, Fuxiang Liu. All inorganic lead free solar cell material Cs2PdI6: a first-principles study. Applied Physics Express,2021,14(2): 021005. 
[6] Peng Xu, Fuxiang Liu. Photovoltaic properties of all-inorganic lead-free perovskite Cs2PdBr6: A first-principles study，AIP Advances 10, 115203 (2020), https://doi.org/10.1063/5.0029738.
[7] Li Yao, Peng Xu*, Wanru Gao, Junze Li, Liang Gao, Guangda Niu, Dehui Li, Shiyou Chen*, and Jiang Tang*, A chain-type diamine strategy towards strongly anisotropic triiodide of DMEDA·I6, Science China Materials, 2020, 64: 566-574
[8]Yuxuan Cai, Xiaoxia Yang, Peng Xu, Fuxiang Liu, Xun Tong, Thermodynamic stability of ABX2-type ternary chalcogenides from machine learning, Computational Materials Science, 2025, 260, 114258.
[9]Xun Tong, Peng Xu, Yuxuan Cai, Fuxiang Liu, Toward Accurate PBE Bandgaps: A Data-Driven Correction Method Applied to I2 -II-IV-X4 Quaternary Chalcogenides, Advanced Theory and Simulations. 2025, 9, e01988.
[10]Xiaoxia Yang, Yi Han, Peng Xu, Fuxiang Liu, Thermodynamic stability descriptor of A2BX6-type perovskite materials, Materials Chemistry and Physics, 2025, 333, 130324.
[11]Shouze Qiu, Peng Xu, Liyin Zhang, Shun Guo, Jingya Tang, Nature and trend of defect doping in Ca3N2: A first-principles investigation. Journal of Physics and Chemistry of Solids. 2026, 211, 113486.

YueYu Zhang, Shiyou Chen, Peng Xu, Hongjun Xiang, Xin-Gao Gong，Aron Walsh and Su-Huai Wei. Intrinsic Instability of the Hybrid Halide Perovskite Semiconductor CH3NH3Pb3，Chinese Physics Letters, 2018,35(3):036104(CPL中国物理学会2019年度“最有影响论文奖”特等奖