▎ 摘　　要

To study the influencing factors and photoelectric properties of graphene adsorbed by TiCl4 molecules, and explore the possibility of the composite applied to sensors and transparent conductive films , first-principles calculations and Monte Carlo methods were carried out to study the adsorption performance and photoelectric properties of TiCl4 gas molecules on the surface of graphene. The results reveal that: (1) graphene has a strong physical adsorption effect on TiCl4 gas molecules. Cl atoms, sitting at the top of carbon atoms farthest from the center of mass is the most stable configuration. (2) The increase in temperature is not conducive to the adsorption of TiCl4 gas molecules, but the increase of gas fugacily is conducive. The temperature should be maintained near the boiling point of TiCl4 and the pressure of the gas be increased when TiCl4 gas molecules are inserted into graphite/double-layer graphene/multilayer graphene. (3) The adsorption of TiCl4 regulates the electronic structure of graphene, significantly improves the density of states near the Fermi level, reduces the pseudo-energy gap, and effectively improves the conductivity. (4) In the visible region, the adsorption of TiCl4 has little effect on the absorption performance of the system, and does not affect the optical properties of the transparent conductive film while improving the conductivity of the film.