沈阳工业大学学报2017，Vol.39Issue(6)：622-628,7.DOI:10.7688/j.issn.1000-1646.2017.06.05
F覆盖度对石墨烯体系电子结构和光学性能的影响
Effect of F coverage on electronic structure and optical properties of graphene system
摘要
Abstract
In order to study the electronic structure and optical properties of graphene adsorption system under different F coverage, the geometric optimization of intrinsic graphene and graphene adsorption system was carried out with the first principles, and the adsorption energy, band structures, the density of states, light absorption coefficient and reflectivity of each system were calculated and analyzed. The results show that F atoms are stably adsorbed on the top position of graphene. When the coverage of F atoms is 6. 2%, the adsorption energy of the system reaches the maximum value. The adsorption of F atoms opens the band gap of graphene, which makes the grapheme change from the semi-metal type into the semiconductor type. When the coverage of F atoms is 3. 1%, the band gap of the system reaches the maximum value. Compared with the intrinsic grapheme system, the graphene adsorption system increases the value of density of states at the Fermi level. When the coverage of F atoms is 9. 4%, the maximum density of states can be obtained. Compared with the intrinsic grapheme system, the light absorption coefficient and reflectivity peaks of graphene adsorption system obviously reduce. In addition, the larger the coverage is, the more obvious the peaks decrease. The blue-shifted phenomenon of both light absorption coefficient and reflectivity appears within a certain range of wavelength.关键词
石墨烯/电子结构/光学性能/吸附/覆盖度/第一性原理/F原子/密度泛函理论Key words
graphene/electronic structure/optical property/adsorption/coverage/first principle/F atom/density functional theory分类
通用工业技术引用本文复制引用
刘贵立,周爽,范达志..F覆盖度对石墨烯体系电子结构和光学性能的影响[J].沈阳工业大学学报,2017,39(6):622-628,7.基金项目
国家自然科学基金资助项目(51371049). （51371049）
