2019年10月

# First-Principles Study on Electronic and Optical Properties of Pb-Free Halide Perovskites Cs2TiX6 (X = Br, I) in Comparison with CH3NH3PbX3 (X = Br, I)

Journal of the Physical Society of Japan
• Tsuyama,Makoto
• ,
• Suzuki,Shugo

88
10

104802

104802

DOI
10.7566/JPSJ.88.104802

Physical Society of Japan

We have investigated the electronic and optical properties of inorganic halide perovskites Cs2TiX6 (X = Br, I) using first-principles calculations based on the density functional theory, comparing them with those of CH3NH3PbX3 (X = Br, I). In particular, the absorption coefficients are calculated using the four-component spinors obtained as the solutions of the Dirac-Kohn-Sham equations. Our results show that Cs2TiX6 possess larger absorption coefficients than CH3NH3PbX3 in the main part of the solar spectrum. Furthermore, we calculate the nuclear quadrupole coupling constant C-Q of Br-79 and I-127 for Cs2TiX6 prior to experiments and evaluate the reliability of our calculated C-Q carefully. The reliability of the calculations is confirmed by comparing the calculated and experimental C-Q for the isostructural material K2PtBr6 as well as by examining those for MAPbX(3) and CsSnI3.

リンク情報
DOI
https://doi.org/10.7566/JPSJ.88.104802

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