First principles study of structural, optoelectronic and photocatalytic properties of SnS, SnSe monolayers and their van der Waals heterostructure

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

研究成果: Article同行評審

6 引文 斯高帕斯(Scopus)

摘要

Electronic structure, optical, and photocatalytic properties of SnS, SnSe and their van der Waals heterostructures are investigated by first-principle calculations. Thermal stability confirmed that SnS, SnSe and SnS-SnSe van der Waals heterostructure are thermodynamically stable. The calculated band structure shows that SnS, SnSe and SnS-SnSe van der Waals heterostructure are indirect band nature while the heterostructure are confirmed for type-II band alignment. Bader charge analysis shows that the charges are transfer from SnS layer to SnSe layer. Furthermore, absorption spectra are calculated to understand the optical behavior of these systems, where the lowest energy transitions are lies in visible region. The valence and conduction band edges straddle the standard redox potentials in SnS, SnSe and their van der Waals heterostructures van der Waals heterostructures, making them promising candidates for water splitting in the acidic solution.

原文English
文章編號110939
期刊Chemical Physics
539
DOIs
出版狀態Published - 2020 十一月 1

All Science Journal Classification (ASJC) codes

  • 物理與天文學 (全部)
  • 物理與理論化學

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