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

doi:10.1088/1674-1056/ac4036

中国物理B ›› 2022, Vol. 31 ›› Issue (3): 37104-037104.doi: 10.1088/1674-1056/ac4036

所属专题： SPECIAL TOPIC — Emerging photovoltaic materials and devices

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

Guoqi Zhao(赵国琪)^†, Jiahao Xie(颉家豪)^†, Kun Zhou(周琨), Bangyu Xing(邢邦昱), Xinjiang Wang(王新江), Fuyu Tian(田伏钰), Xin He(贺欣)^‡, and Lijun Zhang(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

收稿日期:2021-11-29 修回日期:2021-12-06 接受日期:2021-12-06 出版日期:2022-02-22 发布日期:2022-03-01
通讯作者: Xin He E-mail:xin_he@jlu.edu.cn
基金资助:
This work was supported by the National Natural Science Foundation of China (Grant No. 62004080), the Postdoctoral Innovative Talents Supporting Program (Grant No. BX20190143), and the China Postdoctoral Science Foundation (Grant No. 2020M670834). Calculations were performed in part at the high-performance computing center of Jilin University.

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

Guoqi Zhao(赵国琪)^†, Jiahao Xie(颉家豪)^†, Kun Zhou(周琨), Bangyu Xing(邢邦昱), Xinjiang Wang(王新江), Fuyu Tian(田伏钰), Xin He(贺欣)^‡, and Lijun Zhang(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

Received:2021-11-29 Revised:2021-12-06 Accepted:2021-12-06 Online:2022-02-22 Published:2022-03-01
Contact: Xin He E-mail:xin_he@jlu.edu.cn
Supported by:
This work was supported by the National Natural Science Foundation of China (Grant No. 62004080), the Postdoctoral Innovative Talents Supporting Program (Grant No. BX20190143), and the China Postdoctoral Science Foundation (Grant No. 2020M670834). Calculations were performed in part at the high-performance computing center of Jilin University.

摘要/Abstract

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

Abstract: 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.

Key words: first-principle calculations, two-dimensional halide perovskites, electronic structures, Dion—Jacobson phaseperovskites, optoelectronic applications

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

63.20.dk (First-principles theory) 73.22.-f (Electronic structure of nanoscale materials and related systems)

Guoqi Zhao(赵国琪), Jiahao Xie(颉家豪), Kun Zhou(周琨), Bangyu Xing(邢邦昱), Xinjiang Wang(王新江), Fuyu Tian(田伏钰), Xin He(贺欣), and Lijun Zhang(张立军). High-throughput computational material screening of the cycloalkane-based two-dimensional Dion—Jacobson halide perovskites for optoelectronics[J]. 中国物理B, 2022, 31(3): 37104-037104.

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

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

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