First-principles study of the impact of as doping on the structural and electronic properties of MoS₂ monolayer

2026/06/20 by A. Daouadi, M. L. Benkhedir · 1 voice
Engineering · Materials Science · Physics and Astronomy · #2D Materials and Applications #Conduction band #Doping #Electronic structure #Fermi level #Graphene research and applications #Monolayer #Nanowire Synthesis and Applications #Vacancy defect #Valence (chemistry) #cond-mat.mtrl-sci

paper · pdf · doi:10.5488/cmp.29.23702

arxiv published 2026/06/20 · openalex publication_date 2026/06/29 · openalex created_date 2026/06/30 · arxiv updated 2026/06/30 · openalex updated_date 2026/08/05

Abstract

This study is aimed at exploring the structural and electronic properties of doped MoS2 monolayers, including Mo and S vacancies and As doped systems, employing DFT calculations. The electronic properties were analyzed to understand how these modifications affect the behavior of the material. Introduction of defects generates new defect states in the midgap. In the S-vacancy (VS), Mo- vacancy (VMo), As-Mo (As substituting Mo), and As-S (As substituting S) doped systems, the downward shift of the Fermi level to the valence band indicates a p- type behavior. In the As interstitial system the Fermi level shifts to the conduction band, suggesting an n-type semiconductor. The results highlight that doping MoS2 with As, particularly at the Mo site, can be used in photocatalysis and high-efficiency photovoltaics. Additionally, the As interstitial system demonstrates an enhanced performance in field-effect transistors (FETs).

Citations

• Atomic defect states in monolayers of MoS₂ and WS₂
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Discussions

• First-principles study of the impact of As doping on the structural and electronic properties of MoS$_2$ monolayer https://arxiv.org/abs/2606.22119 [bsky, 0 points, 0 comments]

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