文献类型：期刊文献

英文题名：The study of electronic and optical properties of ZnO/MoS2 and its vacancy heterostructures by first principles

作者：Wang, Xiao[1,3];Zhang, Hongyu[1];Yu, Wen[2,4]

机构：[1]East China Univ Sci & Technol, Sch Phys, Shanghai, Peoples R China;[2]WenHua Coll, Wuhan, Peoples R China;[3]East China Univ Sci & Technol, Sch Phys, Shanghai 200237, Peoples R China;[4]Wenhua Coll, Wuhan 430074, Peoples R China

年份：2024

卷号：124

期号：1

外文期刊名：INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

收录：;EI(收录号：20240215344543);WOS:【SCI-EXPANDED(收录号:WOS:001136989800025)】；

基金：This study was supported by Wenhua College Research Project (Grant No. 2020Y09).

语种：英文

外文关键词：absorption capability; electronic structure; first principles; optical property; vacancy engineering; ZnO/MoS2 heterostructure

摘要：Based on the first principles calculation, the effects of vacancies on the structural, electronic and optical properties of ZnO/MoS2 heterostructure are investigated in this work. The results show that vacancies could exist stably in the heterojunctions and cause a significant decrease in bandgap. ZnO/MoS2 with an O vacancy maintains semiconductor property with a bandgap of 0.119 eV, while heterostructure with a Zn vacancy exhibits metallic characteristic. Furthermore, the absorption capability of defective heterojunctions has been extended to infrared light region with obvious redshift. To sum up, vacancy engineering effectively changes the electronic and optical properties of ZnO/MoS2 heterostructure, which provides a feasible approach for adjusting the optoelectronic properties of two-dimensional heterostructures and broadening their application in functional nanoelectronic and optoelectronic devices.