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

作　　者：Guoqi Zhao Jiahao Xie Kun Zhou Bangyu Xing Xinjiang Wang Fuyu Tian Xin He Lijun Zhang 赵国琪;颉家豪;周琨;邢邦昱;王新江;田伏钰;贺欣;张立军(State Key Laboratory of Integrated Optoelectronics,Key Laboratory of Automobile Materials of MOE,College of Materials Science and Engineering,Jilin University,Changchun 130012,China)

机构地区：[1]State Key Laboratory of Integrated Optoelectronics,Key Laboratory of Automobile Materials of MOE,College of Materials Science and Engineering,Jilin University,Changchun 130012,China

出　　处：《Chinese Physics B》2022年第3期52-59,共8页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant No. 62004080);the Postdoctoral Innovative Talents Supporting Program (Grant No. BX20190143);the China Postdoctoral Science Foundation (Grant No. 2020M670834)。

摘　　要：Two-dimensional(2D) layered perovskites have emerged as potential alternates to traditional three-dimensional(3D)analogs to solve the stability issue of perovskite solar cells. In recent years, many efforts have been spent on manipulating the interlayer organic spacing cation to improve the photovoltaic properties of Dion–Jacobson(DJ) perovskites. In this work, a serious of cycloalkane(CA) molecules were selected as the organic spacing cation in 2D DJ perovskites, which can widely manipulate the optoelectronic properties of the DJ perovskites. The underlying relationship between the CA interlayer molecules and the crystal structures, thermodynamic stabilities, and electronic properties of 58 DJ perovskites has been investigated by using automatic high-throughput workflow cooperated with density-functional(DFT) calculations.We found that these CA-based DJ perovskites are all thermodynamic stable. The sizes of the cycloalkane molecules can influence the degree of inorganic framework distortion and further tune the bandgaps with a wide range of 0.9–2.1 eV.These findings indicate the cycloalkane molecules are suitable as spacing cation in 2D DJ perovskites and provide a useful guidance in designing novel 2D DJ perovskites for optoelectronic applications.

关 键 词：first-principle calculations two-dimensional halide perovskites electronic structures Dion–Jacobson phaseperovskites optoelectronic applications 

分 类 号：TM914.4[电气工程—电力电子与电力传动] TB34[一般工业技术—材料科学与工程]