标题：Stability and charge separation of different CH3NH3SnI3/TiO2 interface: A first-principles study
作者：Yang, Zhenzhen; Wang, Yuanxu; Liu, Yunyan
作者机构：[Yang, Zhenzhen; Wang, Yuanxu] Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China.; [Wang, Yuanxu] Anyang Normal U 更多
通讯作者：Wang, YX;Liu, YY
通讯作者地址：[Wang, YX; Liu, YY]Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China.
来源：APPLIED SURFACE SCIENCE
关键词：Perovskite solar cell; CH3NH3SnI3 and TiO2; Interface; First-principles
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.