主持国家自然科学基金青年项目
          

•	[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] Menglin Huang, Peng Xu, Dan Han, Jiang Tang, and Shiyou Chen, Complicated and Unconventional Defect Properties of the Quasi-One-Dimensional Photovoltaic Semiconductor Sb2Se3, ACS Appl. Mater. Interfaces 2019, 11, 15564-15572
•	[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