Adsorption of NO and NO2 on MoSeS/GaN heterojunction: a first-principles study

Abstract The adsorption behaviors of gas molecules such as Cl 2 , CO, NO, NO 2 and SO 2 on MoSSe/GaN, as well as their adsorption energies, charge transfer and adsorption distances are investigated based on the first-principles calculation. The large adsorption energies of Cl 2 , NO, NO 2 and SO 2 on MoSSe/GaN indicate that the gas molecules have strong interaction forces with MoSSe/GaN. Probing the changes in the electronic structure, the adsorption of NO and NO 2 on MoSSe/GaN introduces magnetism into their systems and reduces the band gaps. The magnetism mainly originates from the O atoms in NO and NO 2 , while the decrease of the band gap is due to the hybridization of orbitals near the bottom of the conduction band and the top of the valence band with the p orbitals of Ga atoms in MoSSe/GaN. This suggests that MoSSe/GaN can be applied to detect NO and NO 2 gas molecules and has potential as a semiconductor gas sensor for these gases.