Effective bond-orbital model of III-nitride wurtzite structures based on modified interaction parameters of zinc-blende structures.

A simple theoretical method for deducing the effective bond-orbital model (EBOM) of III-nitride wurtzite (WZ) semiconductors is presented. In this model, the interaction parameters for zinc-blende (ZB) structures are used as initial guess of the ones for WZ structures base on the two-center approximation. The electronic band structures of III-nitride WZ semiconductors can hence be produced by utilizing this set of parameters modified to include effects due to three-center integrals and fitting with first-principles calculations. Details of the semi-empirical fitting procedure for constructing the EBOM Hamiltonian for bulk III-nitride WZ semiconductors are presented. The electronic band structures of bulk AlN, GaN, and InN with WZ structure calculated by EBOM with modified interaction parameters are shown and compared with the results from density functional (DFT) theory with meta-generalized gradient approximation (mGGA). Electronic band structures and electron (hole) effective masses near the zone center calculated by the proposed model are analyzed and compared with the k.p model.