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

A. Daouadi; M. L. Benkhedir

doi:10.5488/cmp.29.23702

Authors

A. Daouadi Laboratory of Theoretical and Applied Physics (LPAT), Echahid Cheick Larbi Tebessi University, 12000 Tebessa, Algeria https://orcid.org/0009-0008-6640-5656
M. L. Benkhedir Laboratory of Theoretical and Applied Physics (LPAT), Echahid Cheick Larbi Tebessi University, 12000 Tebessa, Algeria https://orcid.org/0000-0001-8375-0998

DOI:

https://doi.org/10.5488/cmp.29.23702

Keywords:

2D materials, density functional theory, Quantum ESPRESSO, doping, electronic structure, molybdenum disulfide

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).

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