材料科学
二氧化锡
密度泛函理论
锡
单层
曲面(拓扑)
化学物理
表面状态
单原子气体
价(化学)
价带
纳米技术
带隙
计算化学
光电子学
化学
冶金
有机化学
数学
几何学
作者
Peng Tang,Shengqiang Ren,Jingquan Zhang,Lili Wu,Wei Li,Bing Li,Guanggen Zeng,Wenwu Wang,Cai Liu,Lianghuan Feng
标识
DOI:10.1016/j.mssp.2020.105020
摘要
As an important functional film, tin dioxide (SnO2) was widely used in the communities of gas sensors as well as solar cells. SnO2 (110) and (100) surfaces were thought to be stable, and both could be easily obtained by common preparation method. The characteristics of SnO2 surface were critical to the performance of devices when it was applied in solar cells, and the SnO2 (100) surface had not been understood explicitly. A series of SnO2 (100) surface models with different terminal atoms were built in this work and calculated by density functional theory (DFT) with GGA + U. SnO2 (100) surfaces with different terminal atoms exhibited distinctly different surface states. Basically, these surface states mainly originated from the terminal atoms, and they extended to the tenth monoatomic layer. SnO2 (100) surface terminated with single monolayer of O atoms was the structure with the least surface states. The real surface of SnO2 was thought to be consisting of O terminal atoms mostly. The charge neutral level of SnO2 (100) surface was thought to be 2.94 eV above the valence band.
科研通智能强力驱动
Strongly Powered by AbleSci AI