Investigation Effect of Aluminum Atom on the structural, Electronic and Optical Properties of Graphene Nanomaterials using DFT


Authors : Murtaja Abdul Rahim Ghazi; Ali Abdul Karim Awahid; Abbas Sabah Mahdi; Hossam Karim Salman Alwan; Ali Aamer Salem

Volume/Issue : Volume 8 - 2023, Issue 6 - June

Google Scholar : https://bit.ly/3TmGbDi

Scribd : https://tinyurl.com/5yr7f5tm

DOI : https://doi.org/10.5281/zenodo.8095119

Abstract : In the two past decade graphene consider on of the important nanomaterials because it is having high surface area and unique properties like hardness and conductivity. In the present study structural, electronic and optical properties were carried by density function theory (DFT) calculation. FT-IR calculation show that all carbon groups in stretching and bending mode were appeared in the pure graphene materials, in addition the Al-C carbon groups were appeared in the Al-graphene system. From above results conclude that Al atom was had direct effect on the structural, electronic and optical properties of graphene materials.

Keywords : Graphene, DFT, UV-Visible, FT-IR, Energy Gap.

In the two past decade graphene consider on of the important nanomaterials because it is having high surface area and unique properties like hardness and conductivity. In the present study structural, electronic and optical properties were carried by density function theory (DFT) calculation. FT-IR calculation show that all carbon groups in stretching and bending mode were appeared in the pure graphene materials, in addition the Al-C carbon groups were appeared in the Al-graphene system. From above results conclude that Al atom was had direct effect on the structural, electronic and optical properties of graphene materials.

Keywords : Graphene, DFT, UV-Visible, FT-IR, Energy Gap.

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