Adsorption of NO2, NH3 on monolayer MoS2 doped with Al, Si, and P: A first-principles study

Highlights: • Density of states and charge of transfer are connected to discuss how doped MoS₂ improves gas adsorption properties. • Multiple NO₂ molecules adsorption on Si-doped MoS₂. • Si-doped MoS₂ is indicated to be the most suitable sensing material of all three systems. Using first-principles calculations, we investigate the adsorption of NO₂, NH₃ gas molecules on Al-, Si-, and P-doped monolayer MoS₂. The structural properties, electronic properties, and magnetic properties are obtained. The successful experimental preparation of nitrogen-doping MoS₂ indicates the structural stability of Si-, P-doped monolayer MoS₂. Compared with the adsorption of NO₂ and NH₃ on pristine monolayer MoS₂, Al-, Si-, and P-doped monolayer MoS₂ improve the structural stability of that of NO₂ and NH₃. On the other hand, the dopant atoms increase the effects of orbital hybridization between NO₂, NH₃ molecules and monolayer MoS₂, and promote the transfer of electrons.