Theoretical study on structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunction

被引：0
|
作者：
Zhang, Ao [1 ]
Liao, Ruijuan [2 ]
Song, Xiaoli [2 ]
Xie, Mingsi [2 ]
Geng, Ting [1 ]
Jia, Gaojun [2 ]
Kang, Wentao [2 ]
Zhang, Chunxiu [2 ]
Fang, Yi [2 ]
Yu, Haifeng [3 ,4 ]
机构：
[1] Beijing Inst Graph Commun, Coll Basic Educ, Beijing 102600, Peoples R China
[2] Beijing Inst Graph Commun, Coll Printing & Packing Engn, Beijing 102600, Peoples R China
[3] Peking Univ, Inst New Struct Mat, Sch Mat Sci & Engn, Beijing 100871, Peoples R China
[4] Peking Univ, Key Lab Polymer Chem & Phys, Minist Educ, Beijing 100871, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2024年 / 856卷
基金：
北京市自然科学基金;
关键词：
First-principles; CH3NH3PbI3; ZnO; Heterojunction; Polarization; TOTAL-ENERGY CALCULATIONS; CHARGE-CARRIER LIFETIMES; PEROVSKITE SOLAR-CELLS; HIGH-PERFORMANCE; EFFICIENCY;
D O I：
10.1016/j.cplett.2024.141632
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：
The structural stability and electronic properties of CH3NH3PbI3/ZnO heterojunctions were investigated using first-principles method. Our results show that the interfacial termination of CH3NH3PbI3 influences the orientational order of C-N bonds and structural stability of heterojunction. For the first time, it was confirmed that the ionic polarization of CH3NH3PbI3 material in CH3NH3PbI3/ZnO induced by interfacial electrostatic interaction plays an important role in high efficient separation and transport of photo-generated carriers, which is a new physical mechanism. This study could provide an in-depth understanding of the properties of CH3NH3PbI3ZnO, and improve the stability and performance of perovskite solar cells.
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页数：7
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