石墨烯吸附TiCl4分子的条件控制及光电性能的理论研究

为研究石墨烯吸附TiCl₄分子的影响因素及其光电性能，探索复合物应用于传感器及透明导电薄膜的可能性，采用第一性原理与蒙特卡罗方法研究TiCl₄气体分子在石墨烯表面的吸附条件控制与光电性能。结果表明：(1)石墨烯对TiCl₄气体分子具有较强的物理吸附作用，Cl原子吸附在其附近相距质心位置最远的碳原子顶位最稳定；(2)温度升高不利于TiCl₄气体分子吸附，气体逸度增加有利于吸附，TiCl₄气体分子插入石墨/双层石墨烯/多层石墨烯时宜将温度维持在TiCl₄沸点附近，并增加气体的压力；(3) TiCl₄的吸附对石墨烯的电子结构进行了调控，使费米能级附近的态密度显著提高，赝能隙减小，有效提高了导电性能；(4)在可见光区域，TiCl₄的吸附对体系的吸收性能影响不大，在提升透明导电薄膜导电性的同时未影响薄膜的光学性能。

Theoretical Study on Condition Control and Photoelectric Properties of Graphene Adsorbing TiCl4 Molecule

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 fugacity 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.