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.

引用

页数：7

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