Tunability of electronic and thermoelectric properties of hexagonal boron nitride with carbon impurities under magnetic field: Tight binding investigation

Abstract

Utilizing the Kubo-Greenwood formula, Tight Binding calculations were employed to examine the electronic and thermoelectric properties of hexagonal boron nitride (h-BN) with carbon impurity instead of boron, nitrogen and pairs boron-nitrogen. The electronic properties of the pristine monolayer BN are markedly impacted by the introduction of carbon dopants and its band gap reduction is directly correlated with the concentration of carbon impurities. The electronic properties of doped h-BN are influenced by the presence of a magnetic field, leading to subband separation and band gap narrowing, independent of the impurity types. The thermal conductivity and magnetic susceptibility of the C_BN-doped monolayer BN structure are higher than those of the B_C and N_C doped h-BN structures and for all structures, their properties have a strong dependence on the magnetic field. The Lorenz Number for all structures has peak at the T_M temperature which shifts to a lower temperature as the impurity concentration decreases.

Keywords: Carbon impurity; Doped h-BN; Magnetic susceptibility; Thermal conductivity; Tight binding model.