Doping MoS2 monolayer with nonmetal atoms to tune its electronic and magnetic properties, and chemical activity: a computational study.

Introducing heteroatoms into two-dimensional nanosheets was revealed to be a quite promising strategy to tune their electronic and magnetic properties as well as chemical reactivity, thus greatly widening their application fields. Herein, by means of density functional theory (DFT) computations, we have systematically investigated the electronic and magnetic properties as well as chemical reactivity of MoS₂ nanosheets doped with several common nonmetal dopants (B, C, N, O, and P). Our results revealed that these nonmetal atoms can be strongly captured by the S vacancy of the MoS₂ nanosheet, ensuring their high stability. Compared with the pristine MoS₂ nanosheet, these doped MoS₂ systems exhibit decreased band gaps due to the introduction of impurity levels. In particular, the adsorption of gas molecules on the MoS₂ monolayer can be enhanced to different degrees after nonmetal doping, suggesting great potential for developing gas sensors or catalysts. Thus, by carefully choosing the nonmetal atoms, the inert basal plane of a MoS₂ nanosheet can be effectively activated for various applications. [ABSTRACT FROM AUTHOR]