Adsorption of water on C sites vacancy defected graphene/h-BN: First-principles study

Heterostructures (HS), vacancy defects in HS, and molecular adsorption on defected HS of 2D materials are fervently inspected for a profusion of applications because of their aptness to form stacked layers that confer approach to an amalgamation of favorable electronic and magnetic properties. In this context, graphene (Gr), hexagonal boron nitride (h-BN), HS of graphene/h-BN (Gr/h-BN), and molecular adsorption on Gr/h-BN offer promising prospects for electronic, spintonic, and optoelectronic devices. In this study, we investigated the structural, electronic, and magnetic properties of C sites vacancy defects in Gr/h-BN HS and adsorption of water molecule on defected Gr/h-BN HS materials by using first-principles calculations based on spin-polarized density functional theory method within van der Waals (vdW) corrections DFT-D2 approach. We found that these considered materials are stable 2D vdW HS. Based on band structure calculations, they are semimetallic, and on density of states and partial density of states analysis, they are magnetic materials. The magnetic moment developed in these defected systems is due to the unpaired up-spin and down-spin states in the orbitals of atoms present in the materials created by the vacancy defects.