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

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.