2018/07/07 by Fu-Chen Hsiao, Ching-Tarng Liang, Hsiao, Fu-Chen +5
Engineering · Materials Science · Physics and Astronomy · #Acoustic Wave Resonator Technologies #FOS: Physical sciences #Ga2O3 and related materials #GaN-based semiconductor devices and materials #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1807.02634
openalex publication_date 2018/07/07 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
A simple theoretical method for deducing the effective bond-orbital model\n(EBOM) of III-nitride wurtzite (WZ) semiconductors is presented. In this model,\nthe interaction parameters for zinc-blende (ZB) structures are used as an\ninitial guess for WZ structure based on the two-center approximation. The\nelectronic band structure of III-nitride WZ semiconductors can hence be\nproduced by utilizing this set of parameters modified to include effects due to\nthree-center integrals and fitting with first-principles calculations. Details\nof the semi-empirical fitting procedure for constructing the EBOM Hamiltonian\nfor bulk III-nitride WZ semiconductors are presented. The electronic band\nstructure of bulk AlN, GaN, and InN with WZ structure calculated by EBOM with\nmodified interaction parameters are shown and compared to the results obtained\nfrom density functional (DFT) theory with meta-generalized gradient\napproximation (mGGA). The set of parameters are further optimized by using a\ngenetic algorithm. In the end, electronic band structures and electron (hole)\neffective masses near the zone center calculated by the proposed model with\nbest fitting parameters are analyzed and compared with the \k\⋅\n\p model.\n