Electronic Structure Analyses of BN in Cubic and Hexagonal Phases
First principle calculations are performed on the structure, energy band gap, and dielectric properties of wurtzite and hexagonal BN by using a plane-wave pseudopotential method. It is found that h-BN has much narrower VB (valence band ) width and much sharper band edge than those of w-BN. And the N 2s states of the two phases of BN are dominant below 30.03 eV and the N 2p states are dominant in the range between −20.62 and 20.32 eV.
T. Zhang et al., "Electronic Structure Analyses of BN in Cubic and Hexagonal Phases", Advanced Materials Research, Vols. 268-270, pp. 1-3, 2011