A DFT study of the optoelectronic properties of B and Be-doped Graphene

L. O. Agbolade; A. K. Y. Dafhalla; D. M. I. Zayan; T. Adam; A. Chik; A. A.  Adewale; S. C. B. Gopinath; U. Hashim

doi:10.46481/jnsps.2024.1730

Authors

L. O. Agbolade
[email protected]

Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Kangar Malaysia
https://orcid.org/0000-0002-5942-3011
A. K. Y. Dafhalla
Department of Computer Engineering, College of Computer Science and engineering, University of Ha’il, KSA
D. M. I. Zayan
Department of computer science, Applied College, University of Najran, KSA
T. Adam
Department of Pure and Applied Physics, Ladoke Akintola University of Technology, Nigeria
A. Chik
aculty of Chemical Engineering & Technology, Universiti Malaysia Perlis (UniMAP), Taman Muhibah, Jejawi Arau, 02600, Perlis, Kangar Malaysia
A. A. Adewale
Department of Pure and Applied Physics, Ladoke Akintola University of Technology, Ogbomoso, Nigeria
S. C. B. Gopinath
Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Kangar Malaysia
U. Hashim
Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Malaysia
https://orcid.org/0000-0001-5118-6069

Keywords:

Graphene, P-type doping, Dielectrics, DFT, Semiconducting devices

Abstract

The electronic and optical properties of Boron (B) and Beryllium (Be)-doped graphene were determined using the ab initio approach based on the generalized gradient approximations within the Full potential linearized Augmented Plane wave formalism (FP-LAPW) formalism. Our findings demonstrated that doping at the edges of graphene is notably stable. In both systems, Be-doped graphene proves more efficient in manipulating the band gap of graphene. Both B and Be induce P-type doping in graphene. B-doped graphene exhibits a negligible magnetic moment of 0.000742, suggesting its suitability for catalytic semiconductor devices. Conversely, Be-doped graphene displays a large magnetic moment of 1.045 µB indicating its potential in spintronics. Additionally, this study elucidates the influence of the dielectric matrices on the optical properties of graphene. These findings underscore a stable and controllable method for modelling graphene at its edges with B and Be atoms, opening new avenues for designing of these devices.

Dimensions

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