Stability and charge separation of different CH3NH3SnI3/TiO2 interface: A first-principles study

被引：19

作者：

Yang, Zhenzhen ^{[1
]}

Wang, Yuanxu ^{[1
,2
]}

Liu, Yunyan ^{[3
]}

机构：

[1] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China

[2] Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China

[3] Shandong Univ Technol, Sch Phys & Optoelect Engn, Zibo 255049, Peoples R China

来源：

APPLIED SURFACE SCIENCE | 2018年 / 441卷

基金：

中国国家自然科学基金;

关键词：

Perovskite solar cell; CH3NH3SnI3 and TiO2; Interface; First-principles; PEROVSKITE SOLAR-CELLS; TOTAL-ENERGY CALCULATIONS; LEAD IODIDE PEROVSKITES; HALIDE PEROVSKITES; DIFFUSION LENGTHS; EFFICIENT; TIN; PASSIVATION; CATIONS;

D O I：

10.1016/j.apsusc.2018.02.038

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：

Interface has an important effect on charge separation of perovskite solar cells. Using first-principles calculations, we studied several different interfaces between CH3NH3SnI3 and TiO2. The interfacial structure and electronic structure of these interfaces are thoroughly explored. We found that the SnI2/anatase (SnI2/A) system is more stable than the other three systems, because an anatase surface can make Sn-I bond faster restore to the pristine value than a rutile surface, and SnI2/A system has a smaller standard deviation. The calculated plane-averaged electrostatic potential and the density of states suggest that SnI2/anatase interface has a better separation of photo-generated electron-hole pairs. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：394 / 400

页数：7

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