A DFT study of the optoelectronic properties of B and Be-doped Graphene
Authors
- L. O. Agbolade 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 devicesAbstract
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.
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