Abstract
Coronene C24H12 can be considered as graphene nanoflakes. This aromatic hydrocarbon allows for detailed calculations and the rapid evaluation of a variety of doped structures while maintaining the periodic aromaticity of graphene. In this study, through density functional theory (DFT) at the B3LYP (BECKE 3-PARAMETER LEE-YANG-PARR) functional with a 6-31G (d) basis set, we have investigated the effects of substituting carbon atoms with B, N, and O on the electronic structure, linear and nonlinear optical properties of graphene. Therefore, we found that the bandgap varies as a function of the considered structure.
Highlights
In the past few years, especially since 2010, the two physicists Geim and Novoselov have been awarded the Nobel Prize for Physics for discovering the existence of an important substance [1]
Except for the Gauss-View, all these tools exist in the Gaussian v09. All of these are for studying nonlinear optical (NLO), linear and electronic characteristics, become a good key in several applications, such as photovoltaics telecommunications, information storage, light-emitting diodes (LEDs), dynamic image processing, field effects Transistor (FET) optical switches, and other laser devices [10]
We utilized a few molecules exuding from the base molecule, which is coronene C24H12, and we expanded the number of carbons C54H18
Summary
In the past few years, especially since 2010, the two physicists Geim and Novoselov have been awarded the Nobel Prize for Physics for discovering the existence of an important substance [1]. Material can create a major revolution in our daily. This material is graphene "for gr oundbreaking experiments regarding the twodimensional material graphene". That but because it only contains carbon atoms that are abundant in nature, it can be used in various fields, whether it involves medical or industrial, etc. With this discovery related to graphene, the carbon family has been completed, and it plays a variety of roles in promoting our lives, from carbon, through graphite, to diamonds
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