物理学报2017，Vol.66Issue(24)：191-200,10.DOI:10.7498/aps.66.246301
扭转形变对石墨烯吸附O原子电学和光学性质影响的电子理论研究
Electron-theoretical study on the influences of torsional deformation on electrical and optical properties of O atom absorbed graphene
摘要
Abstract
The effects of torsional deformation on the structural stability, the electronic structures and the optical properties, including adsorption energy, band gap, absorption coefficient and reflectivity of O atom adsorbed graphene are studied by using the first-principles calculations. Our results indicate that the C atom closest to O atom is pulled up, causing the graphene plane to be distorted after the O atom has been adsorbed. The adsorption energy calculations show that due to the adsorption of O atom, the structural stability of graphene system decreases, but the degree of torsion has a weak effect on the structural stability. The analysis of band structure shows that the adsorption of O atom causes the graphene to convert into a semiconductor from a metal. Torsional deformation makes it change from a semiconductor to a metal, and to a semiconductor. The O atom adsorption system with a torsion angle of 12° has an indirect band gap but the band gaps of other systems are all direct bandgaps. Compared with the intrinsic graphene torsion system, the adsorbed O atom system has an electronic structure that is less sensitive to torsional deformation. When the torsion angle changes from 10° to 16°, the bandgap is always stable at around 0.11 eV. And the adsorption system always corresponds to a narrow bandgap semiconductor in this torsion angle range. For optical properties, comparing with the O atoms adsorbed on graphene with the 0? torsion angle, the peaks of the absorption coefficient and the reflectivity of the system are reduced, and have a transform of red shift into blue shift in a torsion angle ranging from 2° to 20°.关键词
石墨烯吸附O原子/扭转形变/能带结构/光学性质Key words
O atom adsorbed on graphene/torsional deformation/band structure/optical properties引用本文复制引用
范达志,刘贵立,卫琳..扭转形变对石墨烯吸附O原子电学和光学性质影响的电子理论研究[J].物理学报,2017,66(24):191-200,10.基金项目
国家自然科学基金(批准号:51371049)资助的课题.Project supported by the National Natural Science Foundation of China (Grant No.51371049). （批准号:51371049）
