6
First-Principles Study on Electronic Structures of FAPbX3 (X = Cl, Br, I) Hybrid Perovskites
Authors: Y. Y. Pan, Y. H. Su, C. H. Hsu, L. W. Huang, K. P. Dou, C. C. Kaun
Number of views: 752
Using first principles calculations, we investigate the geometric and electronic structures
of organic–inorganic hybrid perovskite, FAPbX3 (FA = CH(NH2)2
+; X = Cl, Br, I). Since the organic
molecule in the centre of the 3D hybrid perovskite is the key for its characteristics, here we compare
FAPbX3 with MAPbX3 (MA = CH3NH3
+). The band gap of the former is smaller than the latter.
Particularly, the calculated band gap of FAPbI3, 1.40 eV, is close to the experimental data, 1.41 eV.
Furthermore, we analyze their orbitals, density of states and the spatial distribution of the charges,
revealing that FAPbX3 can produce and transfer more excitons than MAPbX3 does.