Eur. Phys. J. B (2021) 94: 128
https://doi.org/10.1140/epjb/s10051-021-00139-2

Regular Article – Computational Methods

Structural, electronic, magnetic and mechanical properties of vanadium-doped boron nitride monolayer

¹ Goldengate International College, Tribhuvan University, Kathmandu, Nepal
² Department of Physics, Kathmandu University, Dhulikhel, Kavre, Nepal
³ Central Department of Physics, Tribhuvan University, Kirtipur, Kathmandu, Nepal

^a shambhubhandari789@gmail.com

Received: 11 February 2021
Accepted: 7 June 2021
Published online: 18 June 2021

Abstract

We performed the DFT calculation to study the structural, electronic, magnetic, and mechanical properties of the vanadium-doped h-BN monolayer. Although the pristine h-BN is an intrinsically non-magnetic compound, magnetism is induced by doping a V atom on the boron site (B-site). Moreover, the doping of the V atom in the B-site changes the structure from the planer to a distorted buckled h-BN structure and alters the electronic and mechanical properties. The asymmetry in the spin-up and spin-down electronic states leaves a signature of magnetism in the doped system. DFT $+$ U calculations show that the V-doped system is a semiconductor for up spin states with a bandgap of 1.66 eV and a wide bandgap semiconductor for down spin states with a bandgap of 3.54 eV. A total magnetic moment of 2.0 ${\mu }_B$ is mainly observed due to the d orbital of the V atom. Further, mechanical properties analysis of the doped system shows that Young’s modulus decreases whereas the Poisson ratio increases in comparison to the pristine structure. It concludes the monolayer is softened by the doping due to the weakening of the covalent bond.