Insight into the Na adsorption on WSe2xS2(1 - x)monolayers: a hybrid functional investigation

Hongsheng Liu; Daniele Perilli; Mirko Dolce; Cristiana Di Valentin

doi:10.1088/1361-648X/ab95cf

Insight into the Na adsorption on WSe_2xS_{2(1 - x)}monolayers: a hybrid functional investigation

J Phys Condens Matter. 2020 Jun 23;32(39). doi: 10.1088/1361-648X/ab95cf.

Authors

Hongsheng Liu^{1

2}, Daniele Perilli², Mirko Dolce², Cristiana Di Valentin²

Affiliations

¹ Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, People's Republic of China.
² Dipartimento di Scienza dei Materiali, Universit̀ di Milano-Bicocca, via R. Cozzi 55, I-20125 Milano, Italy.

PMID: 32442988
DOI: 10.1088/1361-648X/ab95cf

Abstract

Monolayer WSe₂has aroused strong interest as a semiconducting 2D material. The tuning of its electronic properties is important for expanding the range of applications. In this work, by hybrid density functional theory calculations, we investigate the effect of Na adsorption on the electronic and magnetic properties of stoichiometric and defective WSe₂monolayers and their WSe_2xS_2(1-x)alloys. Our results suggest that Na adsorption on defective WSe_2xS_2(1-x)monolayers would split and partially fill the empty defect states in the gap region inducing a local magnetic moment of 1μ_Bper alkaline atom. The efficient tuning of the electronic and magnetic properties of WSe₂monolayer by Na adsorption combined with the Se vacancy and S alloying would benefit its wide applications.

Keywords: DFT; TMDCs; alkali metal atoms deposition; alloying.