The enhancement of NO detection by doping strategies on monolayer MoS2

First principles calculations are carried out to investigate the reactivities of pure monolayer MoS2 nanosheet doped with non-metal elements X (X = B, P, Cl) in the presence of NO. All doped systems exhibit strong effects on NO, especially for the B- and P-doped MoS2 cases, whereas the pure MoS2 shows weak physisorption of NO. To fully explore the mechanism of strengthening interactions between the substrate and NO, we discuss the changes in the electronic structure, which determines the electrical conductivity. We suggest that P-doped MoS2 is a suitable candidate for sensing NO polluting gas, while the chemisorption of NO on B-doped MoS2 is so strong that NO desorption is difficult.