Shift of Fermi level by substitutional impurity-atom doping in diamond and cubic- and hexagonal-boron nitrides

Abstract

The density of states and the band diagrams were computed for diamond, cubic boron nitrde (cBN), and hexagonal boron nitride (hBN) using a Korringa-Kohn-Rostoker (KKR) scheme to investigate the shift of the Fermi level by impurity-atom doping below 10 at.%. The dopant atoms were B and N for diamond, Be, Si, and C for cBN, and Be and C for hBN. It was found that the Fermi level was located at the valence band maximum or the conduction band minimum in the following seven cases: (i) the B concentration was 0.3 at.% in B-doped diamond, (ii) the N concentration was 0.4 at.% in N-doped diamond, (iii) the concentration of Be substituting B was 0.9 at.% in cBN, (iv) the concentration of Si substituting B was 0.3 at.% in cBN, (v) the concentration of C substituting B was 0.3 at.% in cBN, (vi) the concentration of C substituting N was 0.9 at.% in cBN, and (vii) the concentration of Be substituting B was ~2 at.% in hBN. Each of these values indicates the critical dopant concentration for semiconductor-to-metal transition. In B-doped diamond, it serves a measure for the occurrence of superconductivity at low temperature.