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

Abdullahi Bappha Ahmed; Mansur Said; Abdussalam Balarabe Suleiman

doi:doi:10.11648/j.ijamtp.20220801.12

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

Abdullahi Bappha Ahmed, Mansur Said, Abdussalam Balarabe Suleiman

Published in International Journal of Applied Mathematics and Theoretical Physics (Volume 8, Issue 1)

Received: 1 January 2022 Accepted: 25 January 2022 Published: 9 February 2022

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Abstract

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.

Published in	International Journal of Applied Mathematics and Theoretical Physics (Volume 8, Issue 1)
DOI	10.11648/j.ijamtp.20220801.12
Page(s)	24-29
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2022. Published by Science Publishing Group

Keywords

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

References

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APA Style

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. https://doi.org/10.11648/j.ijamtp.20220801.12

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ACS Style

Abdullahi Bappha Ahmed; Mansur Said; Abdussalam Balarabe Suleiman. Density Functional Theory Study for Structure and Electronic Properties of Graphene and Boron Doped Graphene. Int. J. Appl. Math. Theor. Phys. 2022, 8(1), 24-29. doi: 10.11648/j.ijamtp.20220801.12

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AMA Style

Abdullahi Bappha Ahmed, Mansur Said, Abdussalam Balarabe Suleiman. Density Functional Theory Study for Structure and Electronic Properties of Graphene and Boron Doped Graphene. Int J Appl Math Theor Phys. 2022;8(1):24-29. doi: 10.11648/j.ijamtp.20220801.12

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@article{10.11648/j.ijamtp.20220801.12,
  author = {Abdullahi Bappha Ahmed and Mansur Said and Abdussalam Balarabe Suleiman},
  title = {Density Functional Theory Study for Structure and Electronic Properties of Graphene and Boron Doped Graphene},
  journal = {International Journal of Applied Mathematics and Theoretical Physics},
  volume = {8},
  number = {1},
  pages = {24-29},
  doi = {10.11648/j.ijamtp.20220801.12},
  url = {https://doi.org/10.11648/j.ijamtp.20220801.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijamtp.20220801.12},
  abstract = {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.},
 year = {2022}
}

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TY  - JOUR
T1  - Density Functional Theory Study for Structure and Electronic Properties of Graphene and Boron Doped Graphene
AU  - Abdullahi Bappha Ahmed
AU  - Mansur Said
AU  - Abdussalam Balarabe Suleiman
Y1  - 2022/02/09
PY  - 2022
N1  - https://doi.org/10.11648/j.ijamtp.20220801.12
DO  - 10.11648/j.ijamtp.20220801.12
T2  - International Journal of Applied Mathematics and Theoretical Physics
JF  - International Journal of Applied Mathematics and Theoretical Physics
JO  - International Journal of Applied Mathematics and Theoretical Physics
SP  - 24
EP  - 29
PB  - Science Publishing Group
SN  - 2575-5927
UR  - https://doi.org/10.11648/j.ijamtp.20220801.12
AB  - 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.
VL  - 8
IS  - 1
ER  -

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Author Information

Abdullahi Bappha Ahmed

Department of Physics, Faculty of Science, Gombe State University, Gombe, Nigeria
Mansur Said

Department of Physics, Faculty of Science, Gombe State University, Gombe, Nigeria
Abdussalam Balarabe Suleiman

Department of Physics, Faculty of Science, Federal University Dutse, Dutse, Nigeria

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APA Style

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. https://doi.org/10.11648/j.ijamtp.20220801.12

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ACS Style

Abdullahi Bappha Ahmed; Mansur Said; Abdussalam Balarabe Suleiman. Density Functional Theory Study for Structure and Electronic Properties of Graphene and Boron Doped Graphene. Int. J. Appl. Math. Theor. Phys. 2022, 8(1), 24-29. doi: 10.11648/j.ijamtp.20220801.12

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AMA Style

Abdullahi Bappha Ahmed, Mansur Said, Abdussalam Balarabe Suleiman. Density Functional Theory Study for Structure and Electronic Properties of Graphene and Boron Doped Graphene. Int J Appl Math Theor Phys. 2022;8(1):24-29. doi: 10.11648/j.ijamtp.20220801.12

Copy | Download

@article{10.11648/j.ijamtp.20220801.12,
  author = {Abdullahi Bappha Ahmed and Mansur Said and Abdussalam Balarabe Suleiman},
  title = {Density Functional Theory Study for Structure and Electronic Properties of Graphene and Boron Doped Graphene},
  journal = {International Journal of Applied Mathematics and Theoretical Physics},
  volume = {8},
  number = {1},
  pages = {24-29},
  doi = {10.11648/j.ijamtp.20220801.12},
  url = {https://doi.org/10.11648/j.ijamtp.20220801.12},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijamtp.20220801.12},
  abstract = {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.},
 year = {2022}
}

Copy | Download

TY  - JOUR
T1  - Density Functional Theory Study for Structure and Electronic Properties of Graphene and Boron Doped Graphene
AU  - Abdullahi Bappha Ahmed
AU  - Mansur Said
AU  - Abdussalam Balarabe Suleiman
Y1  - 2022/02/09
PY  - 2022
N1  - https://doi.org/10.11648/j.ijamtp.20220801.12
DO  - 10.11648/j.ijamtp.20220801.12
T2  - International Journal of Applied Mathematics and Theoretical Physics
JF  - International Journal of Applied Mathematics and Theoretical Physics
JO  - International Journal of Applied Mathematics and Theoretical Physics
SP  - 24
EP  - 29
PB  - Science Publishing Group
SN  - 2575-5927
UR  - https://doi.org/10.11648/j.ijamtp.20220801.12
AB  - 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.
VL  - 8
IS  - 1
ER  -

Copy | Download