First-Principle Insight into Ga-Doped MoS(2) for Sensing SO(2), SOF(2) and SO(2)F(2)

First-principle calculations were carried out to simulate the three decomposition gases (SO(2), SOF(2), and SO(2)F(2)) of sulfur hexafluoride (SF(6)) on Ga-doped MoS(2) (Ga-MoS(2)) monolayer. Based on density functional theory (DFT), pure MoS(2) and multiple gas molecules (SF(6), SO(2), SOF(2), and SO(2)F(2)) were built and optimized to the most stable structure. Four types of Ga-doped positions were considered and it was found that Ga dopant preferred to be adsorbed by the top of Mo atom (T(Mo)). For the best adsorption effect, two ways of SO(2), SOF(2), and SO(2)F(2) to approach the doping model were compared and the most favorable mode was selected. The adsorption parameters of Ga-MoS(2) and intrinsic MoS(2) were calculated to analyze adsorption properties of Ga-MoS(2) towards three gases. These analyses suggested that Ga-MoS(2) could be a good gas-sensing material for SO(2) and SO(2)F(2), while it was not suitable for SOF(2) sensing due to its weak adsorption. This work provides a theoretical basis for the development of Ga-MoS(2) materials with the hope that it can be used as a good gas-sensing material for electrical equipment.