Band Alignments of Ternary Wurtzite and Zincblende III-Nitrides Investigated by Hybrid Density Functional Theory.

ABSTRACT: Band gaps and electron affinities of binary and ternary, wurtzite (wz-) and zincblende (zb-) III-nitrides are investigated using a unified hybrid density functional theory, and band offsets between wz- and zb- alloys are calculated using Anderson's electron affinity model. A conduction (and valence) band offset of 1.85 (0.89) eV has been calculated for zb-GaN/InN heterojunctions, which is 0.25 eV larger (and 0.26 eV smaller) than that of the wz- counterpart. Such polarization-free zb-GaN/InGaN/GaN quantum well structures with large conduction band offsets have the potential to suppress electron leakage current and quantum-confined Stark effects (QCSEs). Contrarily, the conduction (and valence) band offset of zb-AlN/GaN heterojunctions is calculated to be 1.32 (0.43) eV, which is 1.15 eV sm

SUBMITTER: Tsai YC 

PROVIDER: S-EPMC7057329 | biostudies-literature | 2020 Mar

REPOSITORIES: biostudies-literature