title: Modulating the Electronic and Optical Properties of Tetragonal ZnSe Monolayers by Chalcogen Dopants.
abstract: The recently proposed three-atom-thick single-layer ZnSe sheet demonstrates a strong quantum confinement effect by exhibiting a large enhancement of band gap relative to the zinc blende (ZB) bulk phase. In this work, we aim at investigating the electronic and optical properties of this ultrathin tetragonal ZnSe single-layer sheet with various chalcogen dopant atoms, based on density functional theory (DFT). We find that these single-layer sheets with dopant atoms are still direct-band semiconductors with tunable band gaps, which can lead to strong light absorption and potential applications in solar energy harvesting. Theoretical optical absorbance results show that the S-doped ZnSe monolayer exhibits a higher absorption performance compared to other doped and undoped ZnSe monolayers. These findings pave a way for the modulation of novel ultrathin tetragonal ZnSe monolayers for a wealth of potential optoelectronic applications.
authors.affiliation: School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin, 150001, P. R. China.
authors.forename: Jia
authors.initials: J
authors.lastname: Zhou
authors.affiliation: School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin, 150001, P. R. China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Li
authors.affiliation: School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin, 150001, P. R. China. wuxiaohong@hit.edu.cn.
authors.forename: Xiaohong
authors.initials: X
authors.lastname: Wu
authors.affiliation: School of Materials Science and Engineering, Harbin Institute of Technology, Harbin, 150001, P. R. China.
authors.forename: Wei
authors.initials: W
authors.lastname: Qin
keywords: density functional theory; dopants; monolayers; optical absorption; two-dimensional materials