文献类型：期刊文献

英文题名：First-principles study on the vertical heterostructure of the BSe and AlN monolayers

作者：Song, Nahong[1];Wang, Yusheng[2,3];Yuan, Zeming[1];Wang, Fei[3]

第一作者：宋纳红

通讯作者：Wang, YS[1]

机构：[1]Henan Univ Econ & Law, Coll Comp & Informat Engn, Zhengzhou 450000, Henan, Peoples R China;[2]North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China;[3]Zhengzhou Univ, Sch Phys & Engn, Zhengzhou 450001, Peoples R China

第一机构：河南财经政法大学计算机与信息工程学院

通讯机构：[1]corresponding author), North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China.

年份：2022

卷号：598

外文期刊名：APPLIED SURFACE SCIENCE

收录：;EI(收录号：20222312195448);Scopus(收录号：2-s2.0-85131224738);WOS:【SCI-EXPANDED(收录号:WOS:000818636200003)】；

基金：Acknowledgements The work was supported by the Funding scheme for young teachers in colleges and universities in Henan province (Grant No. 2017GGJS077) .

语种：英文

外文关键词：Heterostructure; Stiffness; Semiconductor; Band alignment

摘要：In this investigation, we employed density functional theory simulations to explore the structural, optical, mechanical, and electronic properties of the vertical heterostructure based on AlN and BSe monolayers, named AlN@BSe. Our results suggest that the AlN@BSe is mechanically stable. Compared with the pure BSe and AlN monolayer, its in-plane stiffness is greatly improved. From the absorption coefficient analysis, it is found that the AlN@BSe has a strong infrared light absorption. Furthermore, indirect-direct band gap transition can be found by adjusting interlayer distance (d). In addition, under the biaxial strain and the external electric field (E-field), the band alignment of AlN@BSe undergoes a transition from type-I to type-II, as well as direct to indirect band gap transition. The diverse electronic properties endow the AlN@BSe with high potential for novel nano-electronic applications.