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.