Abstract
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.