| 石墨烯吸附TiCl4分子的条件控制及光电性能的理论研究 |
| Theoretical Study on Condition Control and Photoelectric Properties of Graphene Adsorbing TiCl4 Molecule |
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| 摘要: 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。 |
| 关键词: TiCl4-石墨/石墨烯插层化合物 吸附 密度泛函理论 蒙特卡罗方法 光电性能 透明导电薄膜 |
| 基金项目: 江苏省自然科学基金青年项目(No.BK20201064)、江苏省高等学校自然科学研究面上项目(No.19KJB430040)和盐城师范学院科研启动金(No.72051671002C)资助 |
| Abstract: 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. |
| Keywords: TiCl4-graphite/graphene intercalation compound adsorption density functional theory Monte Carlo method photoelectric performance transparent conductive film |
| 投稿时间：2021-11-19 修订日期：2022-01-02 |
| 摘要点击次数: 698 |
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| 苗中正.石墨烯吸附TiCl4分子的条件控制及光电性能的理论研究[J].无机化学学报,2022,38(3):528-534. |
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