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Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study

Authors :
Bin Liu
Wan-Sheng Su
Bi-Ru Wu
Source :
Nanomaterials, Vol 12, Iss 21, p 3898 (2022)
Publication Year :
2022
Publisher :
MDPI AG, 2022.

Abstract

Element doping is a universal way to improve the electronic and optical properties of two-dimensional (2D) materials. Here, we investigate the influence of group−ⅣA element (C, Si, Ge, Sn, and Pb) doping on the electronic and optical properties of the ZnS monolayer with a tetragonal phase by using first-principles calculations. The results indicate that the doping atoms tend to form tetrahedral structures with neighboring S atoms. In these doped models, the formation energies are all negative, indicating that the formation processes of the doped models will release energy. The formation energy is smallest for C−doped ZnS and gradually increases with the metallicity of the doping element. The doped ZnS monolayer retains a direct band gap, with this band gap changing little in other element doping cases. Moreover, intermediate states are observed that are induced by the sp3 hybridization from the doping atoms and S atoms. Such intermediate states expand the optical absorption range into the visible spectrum. Our findings provide an in-depth understanding of the electronic and optical properties of the ZnS monolayer and the associated doping structures, which is helpful for application in optoelectronic devices.

Details

Language :
English
ISSN :
20794991
Volume :
12
Issue :
21
Database :
Directory of Open Access Journals
Journal :
Nanomaterials
Publication Type :
Academic Journal
Accession number :
edsdoj.5356c5aba5564009895b889bec4be8ed
Document Type :
article
Full Text :
https://doi.org/10.3390/nano12213898