Gas adsorption performance of Ta doped MoSe2 based on first principles

In this paper, the effect of Ta doping on the gas sensitivity of two-dimensional MoSe2 is studied by first-principles calculation, it is found that Ta atoms can be stably doped in Se vacancies on two-dimensional MoSe2 supercells. The adsorption properties of four toxic gases CO, H2S, SO2 and HCN on Ta doped MoSe2 were also studied. Four initial adsorption sites were selected before and after doping to explore the best adsorption sites for the four gases. The adsorption energy, transfer charge, adsorption distance, recovery time and other parameters were calculated and the adsorption type and sensitive gas were determined. The results show that Ta doping improves the adsorption capacity of two-dimensional MoSe2 to gas molecules, the electron interaction between gas molecules and substrate surface is enhanced. Thus, the gas sensitivity of two-dimensional MoSe2 is improved.