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

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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Cite This Article
  • 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
  • Department of Physics, Faculty of Science, Gombe State University, Gombe, Nigeria

  • Department of Physics, Faculty of Science, Gombe State University, Gombe, Nigeria

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

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