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Substantial Variations in the Optical Absorption and Reflectivity of Graphene When the Concentrations of Vacancies and Doping with Fluorine, Nitrogen, and Oxygen Change

We performed ab initio numerical simulations with the density functional theory to investigate the variations in the band structure, optical absorption, and the reflectivity of vacancy-graphene doped with nitrogen, oxygen, and fluorine for different densities. We considered the density values 0.78%,...

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Detalles Bibliográficos
Autores principales: Jiménez-González, Ali Fransuani, Ramírez-de-Arellano, Juan Manuel, Magaña, Luis Fernando
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8269099/
https://www.ncbi.nlm.nih.gov/pubmed/34202099
http://dx.doi.org/10.3390/ijms22136832
Descripción
Sumario:We performed ab initio numerical simulations with the density functional theory to investigate the variations in the band structure, optical absorption, and the reflectivity of vacancy-graphene doped with nitrogen, oxygen, and fluorine for different densities. We considered the density values 0.78%, 1.02%, 1.39%, 2.00%, 3.12%, 5.55%, and 12.5% for the vacancies and doping. In the infrared and visible ranges for all cases, vacancies included, there is a substantial increment in the absorption and reflectivity concerning graphene. The most significant changes are for fluorine and oxygen at a concentration of 12.5%.