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• W2043698179 abstract "Based on all-electron density functional theory calculations, we systematically investigate the electronic structure of (0001)-oriented wurtzite (wz) and (111)-, (100)-, and (110)-oriented zinc-blende (zb) GaN/AlN superlattices, where the band gap, strength of the electric field and their correlation with biaxial stain as a function of the superlattice thickness are calculated. For the polar wz-(0001) and zb-(111) systems, the band gap values are found to continuously decrease with increasing thickness of the superlattice period due to the built-in electric field. By mapping the core-level shift, we demonstrate the presence of spontaneous polarization in both wz-(0001) and zb-(111) superlattices. The built-in electric field is calculated to be about 5.1±0.3 and 1.4±0.4 MV/cm in the “free-standing” (fully relaxed) wz-(0001) and zb-(111) superlattices, respectively. Strain-induced piezoelectric polarizations are estimated to contribute only about 5% for the wz-(0001) superlattice, and about 30% for the zb-(111) systems. The zb-(100) and (110) superlattices are characterized by flat core-level bands in the well and barrier regions. The zb-(100) superlattices are predicted to have a stronger quantum confinement than the zb-(110) superlattices. In both systems, confinement effects lead to a marked band gap increase with decreasing thickness of the superlattice period." @default.
• W2043698179 created "2016-06-24" @default.
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• W2043698179 date "2010-11-15" @default.
• W2043698179 modified "2023-09-30" @default.
• W2043698179 title "Band gap engineering of wurtzite and zinc-blende GaN/AlN superlattices from first principles" @default.
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• W2043698179 doi "https://doi.org/10.1063/1.3505752" @default.
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