2026-10-13T10:44:48Z https://www.scidb.cn/oai

10.11922/sciencedb.j00113.00006 2021-12-22T11:27:19Z

2021-12-22 The data of the article "High-throughput computational material screening of the cycloalkane-based two-dimensional Dion–Jacobson halide perovskites for optoelectronics" doi:10.11922/sciencedb.j00113.00006 en 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 (H); 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 ²; 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. first-principle calculations; two-dimensional halide perovskites; electronic structures; Dion–Jacobson phase perovskites; optoelectronic applications Guoqi Zhao Jiaohao Xie Kun Zhou Bangyu Xing Xinjiang Wang Fuyu Tian Xin He Lijun Zhang PUBLIC https://creativecommons.org/publicdomain/zero/1.0/ dataset http://www.doi.org/https://doi.org/10.1088/1674-1056/ac4036 Science Data Bank