A First‐Principles Investigation of Monolayer MoS 2 Doped with Mn and V as an Excellent NO 2 Sensor with High Selectivity

• Published in: physica status solidi (b)
• Main Authors: Tian, Lei, Hu, Jiahuan, He, Chengyu, Ling, Fei
• Format: Journal Article
• Language: English
• Published: 25-03-2024
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/pssb.202300500

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.