A First‐Principles Investigation of Monolayer MoS₂ Doped with Mn and V as an Excellent NO₂ Sensor with High Selectivity

Abstract

This article conducts a comprehensive investigation into the adsorption properties of both pristine MoS2 monolayers and those doped with Mn and V, wherein these dopants replace Mo atoms. By the first‐principles calculations, the research reveals a noteworthy reduction in the adsorption energy of NO2 on Mn‐doped and V‐doped MoS2 monolayers compared to pure MoS2 monolayers. Specifically, at the most favorable adsorption site, the adsorption energy decreases from −5.83 to 5.908 eV for Mn‐doped MoS2 and from −5.58 to −6.17 eV for V‐doped MoS2. Furthermore, computations of the band structure, work function, and charge density difference highlight a significant degree of charge transfer and coexistence of electrons within these systems. Additionally, post‐adsorption of NO2 molecules, a distinct shift in the density of states (DOS) toward lower energy states is observed at the adsorption sites of both MoS2/Mn and MoS2/V monolayers, underscoring their exceptional sensitivity in detecting NO2. In summary, these results demonstrate the substantial potential of Mn‐doped and V‐doped MoS2 monolayers as highly sensitive materials for NO2 detection. Their lower adsorption energies and noteworthy shifts in DOS following NO2 adsorption enhance their capabilities as NO2 sensors.