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Band bowing and band alignment in InGaN alloys

2010; American Institute of Physics; Volume: 96; Issue: 2 Linguagem: Inglês

10.1063/1.3291055

1520-8842

Poul Georg Moses, Chris G. Van de Walle,

ZnO doping and properties

We use density functional theory calculations with the HSE06 hybrid exchange-correlation functional to investigate InGaN alloys and accurately determine band gaps and band alignments. We find a strong band-gap bowing at low In content. Band positions on an absolute energy scale are determined from surface calculations. The resulting GaN/InN valence-band offset is 0.62 eV. The dependence of InGaN valence-band alignment on In content is found to be almost linear. Based on the values of band gaps and band alignments, we conclude that InGaN fulfills the requirements for a photoelectrochemical electrode for In contents up to 50%.