First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride Heterostructure
We investigate the effect of vanadium (V) doping on the electronic, magnetic, and optical properties of the graphene/hexagonal boron nitride (G/h-BN) heterostructure using spin-polarized density functional theory (DFT). Defect formation energy calculations show that the V atom prefers substituting b...
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| Format: | Article |
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Wiley
2025-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/acmp/4219055 |
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| author | Berhanu Aymalo Shalisho Markos Meskele Shanko Sintayehu Mekonnen Hailemariam |
| author_facet | Berhanu Aymalo Shalisho Markos Meskele Shanko Sintayehu Mekonnen Hailemariam |
| author_sort | Berhanu Aymalo Shalisho |
| collection | DOAJ |
| description | We investigate the effect of vanadium (V) doping on the electronic, magnetic, and optical properties of the graphene/hexagonal boron nitride (G/h-BN) heterostructure using spin-polarized density functional theory (DFT). Defect formation energy calculations show that the V atom prefers substituting boron (B) sites over nitrogen (N) sites and the V-doped G/h-BN heterostructures are energetically stable. The lattice constant of the V-doped G/h-BN increases due to the larger atomic radius of the V atom. The electronic band structure analysis reveals that the band gap of G/h-BN increases from 0.053 to 1.25 eV with 2.08% V doping. The total density of states (TDOSs) analysis indicates a transition from paramagnetic to ferromagnetic (FM) behavior upon V doping. Moreover, the magnetic energy (∆E) calculations show that two V dopants in G/h-BN favor FM interactions, although the energy decreases as the distance between dopants increases. Using mean-field theory combined with spin-polarized DFT, we estimate the corrected FM transition temperature (Tc) to be 457 K for 4.16% V doping in G/h-BN. Additionally, optical absorption analysis shows a significant enhancement in the absorption coefficient in the visible region due to V doping. This study offers insights into the potential use of V-doped G/h-BN for spintronic and optoelectronic applications, subject to further theoretical and experimental validation. |
| format | Article |
| id | doaj-art-6153dd94d6bb4d22babd2f7b78f8d530 |
| institution | Kabale University |
| issn | 1687-8124 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-6153dd94d6bb4d22babd2f7b78f8d5302025-08-20T03:52:28ZengWileyAdvances in Condensed Matter Physics1687-81242025-01-01202510.1155/acmp/4219055First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride HeterostructureBerhanu Aymalo Shalisho0Markos Meskele Shanko1Sintayehu Mekonnen Hailemariam2Department of PhysicsDepartment of PhysicsDepartment of PhysicsWe investigate the effect of vanadium (V) doping on the electronic, magnetic, and optical properties of the graphene/hexagonal boron nitride (G/h-BN) heterostructure using spin-polarized density functional theory (DFT). Defect formation energy calculations show that the V atom prefers substituting boron (B) sites over nitrogen (N) sites and the V-doped G/h-BN heterostructures are energetically stable. The lattice constant of the V-doped G/h-BN increases due to the larger atomic radius of the V atom. The electronic band structure analysis reveals that the band gap of G/h-BN increases from 0.053 to 1.25 eV with 2.08% V doping. The total density of states (TDOSs) analysis indicates a transition from paramagnetic to ferromagnetic (FM) behavior upon V doping. Moreover, the magnetic energy (∆E) calculations show that two V dopants in G/h-BN favor FM interactions, although the energy decreases as the distance between dopants increases. Using mean-field theory combined with spin-polarized DFT, we estimate the corrected FM transition temperature (Tc) to be 457 K for 4.16% V doping in G/h-BN. Additionally, optical absorption analysis shows a significant enhancement in the absorption coefficient in the visible region due to V doping. This study offers insights into the potential use of V-doped G/h-BN for spintronic and optoelectronic applications, subject to further theoretical and experimental validation.http://dx.doi.org/10.1155/acmp/4219055 |
| spellingShingle | Berhanu Aymalo Shalisho Markos Meskele Shanko Sintayehu Mekonnen Hailemariam First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride Heterostructure Advances in Condensed Matter Physics |
| title | First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride Heterostructure |
| title_full | First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride Heterostructure |
| title_fullStr | First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride Heterostructure |
| title_full_unstemmed | First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride Heterostructure |
| title_short | First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride Heterostructure |
| title_sort | first principles investigation of the effect of vanadium doping on electronic structure magnetic and optical properties of graphene boron nitride heterostructure |
| url | http://dx.doi.org/10.1155/acmp/4219055 |
| work_keys_str_mv | AT berhanuaymaloshalisho firstprinciplesinvestigationoftheeffectofvanadiumdopingonelectronicstructuremagneticandopticalpropertiesofgrapheneboronnitrideheterostructure AT markosmeskeleshanko firstprinciplesinvestigationoftheeffectofvanadiumdopingonelectronicstructuremagneticandopticalpropertiesofgrapheneboronnitrideheterostructure AT sintayehumekonnenhailemariam firstprinciplesinvestigationoftheeffectofvanadiumdopingonelectronicstructuremagneticandopticalpropertiesofgrapheneboronnitrideheterostructure |