First-principles study of the impact of As doping on the structural and electronic properties of MoS$_2$ monolayer

Abstract

This study is aimed at exploring the structural and electronic properties of doped MoS$_2$ 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 (V$_\text{S}$), Mo-vacancy (V$_{\text{Mo}}$), 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 MoS$_2$ 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).