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The mechanical properties of formamidinium halide perovskite FABX3(FA =CH(NH2)2; B = Pb, Sn; X = Br, I) were systematically investigated by using thefirst-principles calculations. Our results reveal that FABX3 perovskitespossess excellent mechanical flexibility, ductility and strong anisotropy. Itshows that the planar organic cation FA+ has an important effect on themechanical properties of FABX3 perovskites. In addition, our results indicatethat: (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) themoduli of FAPbX3 are larger than those of FASnX3 for the same halide atom. Thereason of the two trends was demonstrated by carefully analyzing the bondstrength between B and X atom based on the projected crystal orbital Hamiltonpopulation method.

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