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Density Functional Theory Study for Structure and Electronic Properties of Graphene and Boron Doped Graphene

For world's energy demand is to be met in the future, engineers and scientists must work on developing methods and materials for storing and producing power. Since the very discovery of this novel material (Graphene) it has piqued the interest of researchers due to its low cost, reduced weight, unique nano-surface patterns, electrical capabilities, magnetic, spintronics and wide variety of industrial applications. Density functional theory method was used to calculate the electronic and structural properties of graphene sheet nano material using the Quantum Espresso Codes and the Xcrysden was used to visualize the structure and was the optimized. The Energy band gap were found to be zero and 0.25 eV respectively for both pure and doped boron graphene sheet. While the formation energy is 0.84eV and 1.5eV for pure and doped graphene. Also for both the total density of state and projected density of state are estimated to be of 0.29 eV and 0.31eV respectively due to effect of doping. Therefore, doping graphene with Boron is an effective approach to open a band gap for carbon-based next generation devices.

Graphene, Doping, Formation Energy, Energy Gap, Total Density of State (TDOS), Projected Density of State (PDOS)

Abdullahi Bappha Ahmed, Mansur Said, Abdussalam Balarabe Suleiman. (2022). Density Functional Theory Study for Structure and Electronic Properties of Graphene and Boron Doped Graphene. International Journal of Applied Mathematics and Theoretical Physics, 8(1), 24-29.

Copyright © 2022 Authors retain the copyright of this article.
This article is an open access article distributed under the Creative Commons Attribution License ( which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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