Journal
APPLIED PHYSICS LETTERS
Volume 96, Issue 2, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3291055
Keywords
density functional theory; energy gap; exchange interactions (electron); gallium compounds; indium compounds; valence bands
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Funding
- American Chemical Society Petroleum Research Fund
- CNSI, Teragrid [DMR070072N]
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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%.
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