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

This article conducts a comprehensive investigation into the adsorption properties of both pristine MoS 2 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 NO 2 on Mn‐doped and V‐doped MoS 2 monolayers compared to pure MoS 2 monolayers. Specifically, at the most favorable adsorption site, the adsorption energy decreases from −5.83 to 5.908 eV for Mn‐doped MoS 2 and from −5.58 to −6.17 eV for V‐doped MoS 2 . 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 NO 2 molecules, a distinct shift in the density of states (DOS) toward lower energy states is observed at the adsorption sites of both MoS 2 /Mn and MoS 2 /V monolayers, underscoring their exceptional sensitivity in detecting NO 2 . In summary, these results demonstrate the substantial potential of Mn‐doped and V‐doped MoS 2 monolayers as highly sensitive materials for NO 2 detection. Their lower adsorption energies and noteworthy shifts in DOS following NO 2 adsorption enhance their capabilities as NO 2 sensors.