全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...
Physics  2014 

DFT study of optical properties of pure and doped Graphene

Full-Text   Cite this paper   Add to My Lib

Abstract:

Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The effect of doping has been investigated by varying the concentrations of dopants from 3.125 % (one atom of the dopant in 32 host atoms) to 6.25 % (six dopant atoms in 50 host atoms) for individual B and N doping and from 37.5 % (one B/N pair in 32 host atoms) to 18.75 % for BN co-doping. Positions of the dopants have also been varied for the same concentration of substitution doping. The dielectric matrix has been calculated within the random phase approximation (RPA) using VASP (Vienna ab-initio Simulation Package) code. The dielectric function, absorption spectrum and energy loss-function of single layer graphene sheet have been calculated for light polarization parallel and perpendicular to the plane of graphene sheet and compared with doping graphene. The calculated dielectric functions and energy-loss spectra are in reasonable agreement with the available theoretical and experimental results for pure graphene. It has been found that individual B and N doping does not significantly affect the imaginary dielectric function and hence the absorption spectra. However, significant red shift in absorption towards visible range of the radiation at high doping is found to occur for the B/N co-doping. The results can be used to tailor the optical properties of graphene in visible region.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133