基于第一性原理的石墨烯的光热性能研究
Optical and Thermodynamic Properties of Graphene Based on the First Principles

石墨烯作为新型热门材料，因其优异的性能受到越来越多的关注，在光电子器件、传感器和热管理材料等领域拥有广阔的应用前景。本文应用第一性原理计算模拟软件Material Studio的CASTEP模块构建了石墨烯，并对其进行几何优化使其达到稳定，分析了其在514.5 nm激光入射下的光学性能和热力学性能，结果表明石墨烯具有优异的光热性能。石墨烯在低能区和中等能区的吸收较为显著，其在紫外区域的强吸收可以应用于紫外滤波器和光伏器件中。石墨烯的高德拜温度及其在高温下的稳定性，使其在热管理材料和高温应用中具有重要的应用潜力，拓宽了石墨烯在光学元件和热管理材料上的应用，对实验提供了更多理论支持。
Graphene, as a novel and popular material, has garnered escalating attention due to its outstanding properties and holds vast application prospects in domains such as optoelectronic devices, sensors, and thermal management materials. In this paper, the CASTEP of the first-principles calculation simulation software Material Studio was employed to construct graphene and geometrically optimize it to achieve stability. The optical and thermodynamic performances of graphene under 514.5 nm laser incidence were analyzed. The results indicated that graphene possesses excellent photothermal properties. The absorption of graphene in the low-energy and medium-energy regions is rather remarkable, and its strong absorption in the ultraviolet region can be applied in ultraviolet filters and photovoltaic devices. The high Debye temperature of graphene and its stability at high temperatures endow it with significant application potential in thermal management materials and high-temperature applications, expanding the application of graphene in optical components and thermal management materials and providing more theoretical support for experiments.