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.