The gas sensing performance of borophene/MoS2 heterostructure

Abstract Borophene is a new kind of two-dimensional (2D) nanomaterial that recently has received widespread attention. In present paper, using semiconducting MoS2 as substrate, we theoretically designed borophene/MoS2 heterostructure and investigated the adsorption behaviors of small gas molecules (CO, CO2, NO, NO2 and NH3) on borophene surface. Based on density functional theory, we discussed different adsorption configurations, adsorption energies, charge transfer and electronic band structures. The obtained results show that, except CO2, the rest four molecules adsorb on borophene through chemisorption. The interaction of CO2 and borophene is weak, thus can be viewed as a kind of physisorption. Furthermore, using non-equilibrium Green’s function method, we calculated the transport properties of these systems. By analyzing the transport properties, we found that the heterostructure is very sensitive to NO molecule; present study suggests the heterostructure can be used as a 2D gas sensor.