Strain engineering of the electro-optical and photocatalytic properties of single-layered Janus MoSSe: First principles calculations

Thi Nga Do, Chuong V. Nguyen, M. Idrees, Bin Amin, Ho A. Tam, Nguyen N. Hieu, Huynh V. Phuc, Le T. Hoa

研究成果: Article同行評審

2 引文 斯高帕斯(Scopus)

摘要

In present work, we study the electronic, optical and photocatalytic properties of strained MoSSe monolayer through first-principles study. A single layer Janus MoSSe possesses a semiconducting character with a direct band gap of 1.59/2.09 eV obtained by PBE/HSE06 method. The valence band maximum (VBM) of Janus MoSSe monolayer is mainly contributed by the S-p orbital, whereas the conduction band minimum (CBM) comes from the Mo-dx2. Furthermore, Janus MoSSe monolayer has been proved to be energetically stable with no imaginary frequency in its phonon spectrum. Interesting, both the tensile and compressive strains can transform Janus MoSSe monolayer from direct to indirect band gap nature as well as tune its band gap. The compressive strain tends to an increase in the band gap, whereas the tensile strain leads to decrease in the band gap. Optical absorption of Janus MoSSe monolayer demonstrates that the tensile strain gives rise to an existence of blue shift, while compressive strain is responsible for the formation of a red shift. Photocatalytic properties show that Janus MoSSe monolayer with 4% or 6% strained could be a catalyst for the H2O oxidation, making it suitable for water splitting applications.

原文English
文章編號165503
期刊Optik
224
DOIs
出版狀態Published - 2020 十二月

All Science Journal Classification (ASJC) codes

  • 電子、光磁材料
  • 原子與分子物理與光學
  • 電氣與電子工程

指紋

深入研究「Strain engineering of the electro-optical and photocatalytic properties of single-layered Janus MoSSe: First principles calculations」主題。共同形成了獨特的指紋。

引用此