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

Abstract

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.