Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS₂ for NH₃ gas detection.

ABSTRACT: 2D transition metal dichalcogenide MoS₂ monolayer quantum dots (MoS₂-QD) and their doped boron (B@MoS₂-QD), nitrogen (N@MoS₂-QD), phosphorus (P@MoS₂-QD), and silicon (Si@MoS₂-QD) surfaces have been theoretically investigated using density functional theory (DFT) computation to understand their mechanistic sensing ability, such as conductivity, selectivity, and sensitivity toward NH₃ gas. The results from electronic properties showed that P@MoS₂-QD had the lowest energy gap, which indicated an increase in electrical conductivity and better adsorption behavior. By carrying out comparative adsorption studies using m062-X, ωB97XD, B3LYP, and PBE0 methods at the 6-311G++(d,p) level of theory, the most negati

SUBMITTER: Gber TE 

PROVIDER: S-EPMC9468912 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature