First Principles Investigation of the Effect of Vanadium Doping on Electronic Structure, Magnetic, and Optical Properties of Graphene–Boron Nitride Heterostructure

• Published in: Advances in condensed matter physics Vol. 2025; no. 1
• Main Authors: Shalisho, Berhanu Aymalo, Shanko, Markos Meskele, Hailemariam, Sintayehu Mekonnen
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 01.01.2025; Wiley
• Subjects: Absorptivity; Atomic radius; Boron; Boron nitride; Carbon; Coffee; Density functional theory; Dopants; Doping; Electronic structure; Electrons; Energy; Equilibrium; Ferromagnetism; First principles; Free energy; Graphene; Heat of formation; Heterostructures; Lattice parameters; Magnetic properties; Mean field theory; Optical properties; Optoelectronics; Structural analysis; Transition temperature; Vanadium
• ISSN: 1687-8108; 1687-8124
• DOI: 10.1155/acmp/4219055

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 ( T c ) 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.