The data of the article "High-throughput computational material screening of the cycloalkane-based two-dimensional Dion–Jacobson halide perovskites for optoelectronics"

Abstract

The data related to the article "High-throughput computational material screening of the cycloalkane-based two-dimensional Dion–Jacobson halide perovskites for optoelectronics" was published in the journal of Chinese Physics B. It contains an Excel file, which is described below:The calculated crystallographic and electronic properties of the Dion–Jacobson halide perovskites (DJHP) studied in the article, including the formation energy (𝛥H); the average bond angle of Pb-I-Pb; the average bond length of Pb-I; the variance in the length of the Pb-I bond; the I-Pb-I bond angle variance 𝛿²; the interlayer distance; the distance of neighbor Pb atom in inorganic layer and N atom in interlayer spacer; the average C-N bond length; the value of band gap by PBE method; the value of band gap by HSE+SOC method; the band gap type (True: direct band gap; False: undirect band gap); the effective mass of hole and electron.