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2019 Volume 35 Issue 5
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Lei Guo, Gang Tang, Jiawang Hong. 2019: Mechanical Properties of Formamidinium Halide Perovskites FABX3 (FA=CH(NH2)2;B=Pb, Sn;X=Br, I) by First-Principles Calculations, Chinese Physics Letters, 36(5): 40-44. doi: 10.1088/0256-307X/36/5/056201
Citation: Lei Guo, Gang Tang, Jiawang Hong. 2019: Mechanical Properties of Formamidinium Halide Perovskites FABX3 (FA=CH(NH2)2;B=Pb, Sn;X=Br, I) by First-Principles Calculations, Chinese Physics Letters, 36(5): 40-44. doi: 10.1088/0256-307X/36/5/056201
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Mechanical Properties of Formamidinium Halide Perovskites FABX3 (FA=CH(NH2)2;B=Pb, Sn;X=Br, I) by First-Principles Calculations

  • School of Aerospace Engineering, Beijing Institute of Technology, Beijing 100081

  • Fund Project: the National Natural Science Foundation of China under Grant No 11572040,the Thousand Young Talents Program of China,and the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (second phase) under Grant No U1501501
  • The mechanical properties of formamidinium halide perovskites FABX3 (FA=CH(NH2)2;B=Pb,Sn;X=Br,I) are systematically investigated using first-principles calculations.Our results reveal that FABX3 perovskites possess excellent mechanical flexibility,ductility and strong anisotropy.We shows that the planar organic cation FA+ has an important effect on the mechanical properties of FABX3 perovskites.In addition,our results indicate that (i) the moduli (bulk modulus B,Young's modulus E,and shear modulus G) of FABBr3 are larger than those of FABI3 for the same B atom,and (ii) the moduli of FAPbX3 are larger than those of FASnX3 for the same halide atom.The reason for the two trends is demonstrated by carefully analyzing the bond strength between B and X atoms based on the projected crystal orbital Hamilton population method.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Mechanical Properties of Formamidinium Halide Perovskites FABX3 (FA=CH(NH2)2;B=Pb, Sn;X=Br, I) by First-Principles Calculations

Abstract: The mechanical properties of formamidinium halide perovskites FABX3 (FA=CH(NH2)2;B=Pb,Sn;X=Br,I) are systematically investigated using first-principles calculations.Our results reveal that FABX3 perovskites possess excellent mechanical flexibility,ductility and strong anisotropy.We shows that the planar organic cation FA+ has an important effect on the mechanical properties of FABX3 perovskites.In addition,our results indicate that (i) the moduli (bulk modulus B,Young's modulus E,and shear modulus G) of FABBr3 are larger than those of FABI3 for the same B atom,and (ii) the moduli of FAPbX3 are larger than those of FASnX3 for the same halide atom.The reason for the two trends is demonstrated by carefully analyzing the bond strength between B and X atoms based on the projected crystal orbital Hamilton population method.

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