Inorganic molecule (O, NO) adsorption on nitrogen- and phosphorus-doped MoS monolayer using first principle calculations.

We performed a systematic study of the adsorption behaviors of O and NO gas molecules on pristine MoS, N-doped, and P-doped MoS monolayers first principle calculations. Our adsorption energy calculations and charge analysis showed that the interactions between the NO and O molecules and P-MoS system are stronger than that of pristine and N-MoS. The spin of the absorbed molecule couples differently depending on the type of gas molecule adsorbed on the P- and N-substituted MoS monolayer. Meanwhile, the adsorption of O molecules leaves N- and P-MoS 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 MoS-based nanoelectronic devices. Therefore, P- and N-MoS can be used to distinguish O and NO gases using magnetic properties, and P-MoS-based gas sensors are predicted to be more sensitive to detect NO molecules rather than pristine and N-MoS systems.