Novel Prediction Model of Band Gap in Organic-Inorganic Hybrid Perovskites Based on a Simple Cluster Model Database

被引：9

作者：

Gao, Zhengyang ^{[1
]}

Bai, Yang ^{[1
]}

Wang, Min ^{[1
]}

Mao, Guangyang ^{[1
]}

Liu, Xiaoshuo ^{[1
,2
]}

Gao, Peng ^{[1
]}

Yang, Weijie ^{[1
]}

Ding, Xunlei ^{[5
,6
,7
]}

Yao, Jianxi ^{[3
,4
]}

机构：

[1] North China Elect Power Univ, Sch Energy Power & Mech Engn, Dept Power Engn, Baoding 071000, Peoples R China

[2] Southeast Univ, Sch Energy & Environm, Key Lab Energy Thermal Convers & Control, Minist Educ, Nanjing 210096, Peoples R China

[3] North China Elect Power Univ, State Key Lab Alternate Elect Power Syst Renewable, Beijing 102206, Peoples R China

[4] North China Elect Power Univ, Beijing Key Lab Energy Safety & Clean Utilizat, Beijing 102206, Peoples R China

[5] North China Elect Power Univ, Sch Math & Phys, Beijing 102206, Peoples R China

[6] North China Elect Power Univ, Inst Clusters & Low Dimens Nanomat, Beijing 102206, Peoples R China

[7] North China Elect Power Univ, Hebei Key Lab Phys & Energy Technol, Baoding 071000, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2022年 / 126卷 / 31期

基金：

中国国家自然科学基金; 北京市自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; EFFICIENT; WAVE; CATION;

D O I：

10.1021/acs.jpcc.2c03016

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Organic-inorganic hybrid perovskite materials with high photoelectric conversion efficiency are currently the most promising materials in the development of new-generation solar cells. It is quite easy to calculate the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap of a cluster, while it is difficult to calculate the band gap of bulk materials accurately. Therefore, in this work, we constructed a cluster model database with 352 ABX3 structures (A = monovalent cations, B = divalent cations, and X = monovalent anions). Based on the properties of the cluster models, including the HOMO- LUMO gap, the charges on A(+), and the distance of H...X (H atoms are in A(+)), a valid prediction model was proposed for the band gap of bulk materials with the coefficient of determination R-2 = 0.80. Based on this model, we found several new perovskites with suitable band gaps, which may guide the exploitation and development of new materials.

引用

页码：13409 / 13415

页数：7

共 35 条

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