Inorganic molecule (O 2 , NO) adsorption on nitrogen- and phosphorus-doped MoS 2 monolayer using first principle calculations.

We performed a systematic study of the adsorption behaviors of O 2 and NO gas molecules on pristine MoS 2 , N-doped, and P-doped MoS 2 monolayers via first principle calculations. Our adsorption energy calculations and charge analysis showed that the interactions between the NO and O 2 molecules and P-MoS 2 system are stronger than that of pristine and N-MoS 2 . The spin of the absorbed molecule couples differently depending on the type of gas molecule adsorbed on the P- and N-substituted MoS 2 monolayer. Meanwhile, the adsorption of O 2 molecules leaves N- and P-MoS 2 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 2 -based nanoelectronic devices. Therefore, P- and N-MoS 2 can be used to distinguish O 2 and NO gases using magnetic properties, and P-MoS 2 -based gas sensors are predicted to be more sensitive to detect NO molecules rather than pristine and N-MoS 2 systems.