FIRST PRINCIPLE INVESTIGATION OF ELECTRONIC STRUCTURE AND MAGNATIC PROPORTIES OF MANGANESE (Mn) DOPED MONO LAYER BORON NITRIDE (BN)

Abstract

More recently, the hexagonal boron nitride has got attention due to its wide application profile as dielectric in electronic tunnel barrier and spintronics. In study, the electronic structure and magnetic property of Manganese (Mn) doped monolayer (ML) boron nitride was studied using spin polarized density functional theory (DFT). The calculated lattice parameters and energy band gap are reasonably agreed with latest experimental observations. The substitution of Mn atom on ML BN turns the nonmagnetic wide band gap semiconductor (insulator) behavior of the parent pure compound to half metallic and magnetic. In addition to this, we have found that the magnetic interaction between two dopants (Mn atoms) in ML BN is ferromagnetic (FM) .The calculated ferromagnetic transition temperatures (Tc) value for impurity concentration of 22.22% is found to be 93 K which is less than the latest result 160K reported from Monte Carlo Simulations. Hence our results are not step forward to achieve room temperature Tc (300K) in Mn doped ML BN. Based on our result we suggest that Mn–doped ML BN are promising candidates for 2D dilute magnetic semiconductors for spintronics applications.