Inorganic molecule (O2, NO) adsorption on nitrogen- and phosphorus-doped MoS2 monolayer using first principle calculations

Abstract

We performed a systematic study of the adsorption behaviors of O₂ and NO gas molecules on pristine MoS₂, N-doped, and P-doped MoS₂ monolayers via first principle calculations. Our adsorption energy calculations and charge analysis showed that the interactions between the NO and O₂ molecules and P–MoS₂ system are stronger than that of pristine and N–MoS₂. The spin of the absorbed molecule couples differently depending on the type of gas molecule adsorbed on the P- and N-substituted MoS₂ monolayer. Meanwhile, the adsorption of O₂ molecules leaves N- and P–MoS₂ a magnetic semiconductor, whereas the adsorption of an NO molecule turns this system into a nonmagnetic semiconductor, which may provide some helpful information for designing new N- and P-substituted MoS₂-based nanoelectronic devices. Therefore, P- and N–MoS₂ can be used to distinguish O₂ and NO gases using magnetic properties, and P–MoS₂-based gas sensors are predicted to be more sensitive to detect NO molecules rather than pristine and N–MoS₂ systems.