Ab-initio investigations on the physical properties of 3d and 5d transition metal atom substituted divacancy monolayer h-BN

In present work, we show that, transition metal (TM) (i.e. 3d and 5d) atom substitution in di-vacancy (DV) h-BN layer can greatly modify its electronic, optical and magnetic behaviors through first-principles investigations based on density functional theory (DFT) method. In terms of electronic structures, it is predicted that 3d and 5d TM atom substitution converts wide bandgap insulating h-BN to semiconducting/half metallic layer depending upon the nature of substituted TM impurity. 3d and 5d TM atom substitution introduces significant finite magnetic moments in h-BN layer. Comparatively, it can be maintained that 3d TM atom substitution introduces larger magnetic moments than 5d TM atom substitution. In PDOS plots, orbital polarization is observed, confirming that, non-magnetic h-BN layer can be converted to magnetic h-BN through TM atom substitution in its lattice. In absorption coefficient plots, it was revealed that, 3d and 5d TM atom substitution produces finite absorption quantity in the low lying energy region of absorption spectrum of h-BN layer. Moreover, blue shift in the absorption coefficient of h-BN occurs in higher energy region after TM impurities addition into DV monolayer h-BN. Higher static reflectivity is gained, while reduced reflectivity peaks are obtained in higher energy regions after 3d and 5d TM impurities substitution in DV h-BN lattice. These findings provide an efficient method to tune the physical properties of h-BN layer to make it functional for spintronic and optoelectronic device applications.