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

Abstract

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.

Theory of k⃗⋅p⃗ electronic structure and effective masses of ultra-wide bandgap wurtzite aluminum nitride

“…The comparisons are also shown in table 1. Agreement is fairly good between my calculations and the results of Hsiao et al [3]. For higher k-values, the CC values do not match well with the HS values.…”

“…In figure 2(a), I have shown my results for the conduction band, calculated using equation (2.13) and compared with that of Ref. [3]. The results of Ref.…”

“…The results of Ref. [3] are denoted as HS values. In figure 2(b), I have shown the valence bands obtained in a two-band model, using the expressions given in equation (2.16).…”

“…Aluminium Nitride, which crystalises in both zinc blende (Z) and wurtzite (W) structures, is more stable in the later structure than in the former. The wurtzite structure has a larger direct gap, about 6.25 eV at T = 0 K and 6.16 eV at 300 K [3,4], than the indirect gap in the zinc-blende structure.…”

“…Rinke et al [17] used many-body perturbation theory in the G 0 W 0 approximation [18] for the description of quasiparticle band structures [19][20][21] in combination with the k p •   approach [22][23][24][25] to derive a consistent set of material parameters for the group-III nitride system. A theoretical model for calculating the electronic band structure of III-nitride W-semiconductors based on the Effective Bond Orbital Model (EBOM) was presented by Hsiao et al [3]. Results were compared to those obtained from density functional theory (DFT) with meta-Generalized Gradient Approximation (mGGA) and also from the k p •   model.…”