文献类型：期刊文献

英文题名：Interaction of the O atom with the InSe monolayer: A first-principles study

作者：He, Bingling[1];Lu, Zhansheng[2];Ma, Dongwei[3]

第一作者：赫丙玲

通讯作者：Ma, DW[1]

机构：[1]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang 453003, Peoples R China;[2]Henan Normal Univ, Coll Phys & Mat Sci, Xinxiang 453007, Peoples R China;[3]Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China

第一机构：新乡学院物理与电子工程学院

通讯机构：[1]corresponding author), Anyang Normal Univ, Sch Phys, Anyang 455000, Peoples R China.

年份：2018

卷号：153

起止页码：53-61

外文期刊名：VACUUM

收录：;EI(收录号：20184606062346);Scopus(收录号：2-s2.0-85056210630);WOS:【SCI-EXPANDED(收录号:WOS:000437043400010)】；

基金：This work is supported by National Natural Science Foundation of China (Grant Nos. 11747089, 11704005 and 11705157), the Henan Joint Funds of the National Natural Science Foundation of China (Grant No. U1504108), and the National Natural Science Foundation of Henan Province (Grant No. 162300410172).

语种：英文

外文关键词：First-principles calculation; Inse; Oxygen impurity; Adsorption; Diffusion; Electronic structure

摘要：The interaction of the O impurity atom with the InSe monolayer has been investigated by using first principles calculations. O atoms energetically highly tend to be located at the inner of the material between the In-In bond. The energy barrier (0.53 eV) for the O diffusion from the topmost atomic layer to the material inner is much smaller than that (1.12 eV) for the diffusion across the topmost atomic layer. These suggest that the O atom on the topmost atomic layer can rapidly diffuse into the material inner far below room temperature. However, the rapid diffusion of the O atom in the material inner may need an elevated temperature, due to its higher diffusion energy barrier of 0.99 eV. For the electronic structure, O impurity single atoms are most likely to only induce a slight change in the bandgap, and moderate changes in the band dispersion and the carrier effective masses of the valence and conduction bands. Further, a higher concentration of O impurities in the inner of InSe has been studied. Our studies are helpful for understanding of the oxidation, enviromental stability, and electronic properties of InSe two-dimensional semiconductors at the atomic level, due to the O impurity. (C) 2018 Elsevier Ltd. All rights reserved.