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

共 50 条

[31] Optimization of CH3NH3PbI3 perovskite solar cells: A theoretical and experimental study
Montoya De Los Santos, I
Cortina-Marrero, Hugo J.
Ruiz-Sanchez, M. A.
Hechavarria-Difur, L.
Sanchez-Rodriguez, F. J.
Courel, Maykel
Hu, Hailin
SOLAR ENERGY, 2020, 199 : 198 - 205
[32] Multi Band Gap Electronic Structure in CH3NH3PbI3
Ong, Khuong P.
Wu, Shunnian
Tien Hoa Nguyen
Singh, David J.
Fan, Zhen
Sullivan, Michael B.
Cuong Dang
SCIENTIFIC REPORTS, 2019, 9 (1)
[33] Electronic and optical properties of the wurtzite-ZnO/CH3NH3PbI3 interface: first-principles calculations
Si, Fengjuan
Hu, Wei
Tang, Fuling
Cheng, Yuwen
Xue, Hongtao
JOURNAL OF MATERIALS SCIENCE, 2017, 52 (24) : 13841 - 13851
[34] Degradation of Two-Dimensional CH3NH3PbI3 Perovskite and CH3NH3PbI3/Graphene Heterostructure
Wang, Ziyu
Ou, Qingdong
Zhang, Yupeng
Zhang, Qianhui
Hoh, Hui Ying
Bao, Qaoliang
ACS APPLIED MATERIALS & INTERFACES, 2018, 10 (28) : 24258 - 24265
[35] Interfacial electronic structure at the CH3NH3PbI3/MoOx interface
Liu, Peng
Liu, Xiaoliang
Lyu, Lu
Xie, Haipeng
Zhang, Hong
Niu, Dongmei
Huang, Han
Bi, Cheng
Xiao, Zhengguo
Huang, Jinsong
Gao, Yongli
APPLIED PHYSICS LETTERS, 2015, 106 (19)
[36] A study of structural and dielectric properties of Ba2+ doped CH3NH3PbI3 crystals
Jayathissa, Rasanjali
Burns, Clement A.
SN APPLIED SCIENCES, 2020, 2 (03):
[37] A study of structural and dielectric properties of Ba2+ doped CH3NH3PbI3 crystals
Rasanjali Jayathissa
Clement A. Burns
SN Applied Sciences, 2020, 2
[38] Spin transport in CH3NH3PbI3
Xu, Qingyu
Liu, Er
Qin, Sai
Shi, Shan
Shen, Kai
Xu, Mingxiang
Zhai, Ya
Dong, Shuai
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2014, 47 (40)
[39] On the ferroelectricity of CH3NH3PbI3 perovskites
Alexander D. Schulz
Holger Röhm
Tobias Leonhard
Susanne Wagner
Michael J. Hoffmann
Alexander Colsmann
Nature Materials, 2019, 18 : 1050 - 1050
[40] On the ferroelectricity of CH3NH3PbI3 perovskites
Schulz, Alexander D.
Roehm, Holger
Leonhard, Tobias
Wagner, Susanne
Hoffmann, Michael J.
Colsmann, Alexander
NATURE MATERIALS, 2019, 18 (10) : 1050 - 1050

← 1 2 3 4 5 →