| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Mechanical Properties of Formamidinium Halide Perovskites FABX$_{3}$ (FA=CH(NH$_{2})_{2}$; B=Pb, Sn; X=Br, I) by First-Principles Calculations |
| Lei Guo, Gang Tang, Jiawang Hong** |
School of Aerospace Engineering, Beijing Institute of Technology, Beijing 100081
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| Cite this article: |
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Lei Guo, Gang Tang, Jiawang Hong 2019 Chin. Phys. Lett. 36 056201 |
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Abstract The mechanical properties of formamidinium halide perovskites FABX$_{3}$ (FA=CH(NH$_{2})_{2}$; B=Pb, Sn; X=Br, I) are systematically investigated using first-principles calculations. Our results reveal that FABX$_{3}$ 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 FABX$_{3}$ perovskites. In addition, our results indicate that (i) the moduli (bulk modulus $B$, Young's modulus $E$, and shear modulus $G$) of FABBr$_{3}$ are larger than those of FABI$_{3}$ for the same B atom, and (ii) the moduli of FAPbX$_{3}$ are larger than those of FASnX$_{3}$ 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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Received: 01 March 2019
Published: 17 April 2019
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| PACS: |
62.20.-x
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(Mechanical properties of solids)
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63.20.dk
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(First-principles theory)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Nr
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(Semiconductor compounds)
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