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1997•Applied Physics LettersRequires access

Small valence-band offsets at GaN/InGaN heterojunctions

Chris G. Van de Walle, Jörg Neugebauer

Open publisher page 138 citations

Abstract

The band discontinuities between GaN and InN, as well as InGaN alloys, are key parameters for the design of nitride-based light emitters. Values reported to date are subject to large uncertainties due to strain effects at this highly mismatched interface. We have investigated the band lineups using first-principles calculations with explicit inclusion of strains and atomic relaxations at the interface. We find that the “natural” valence-band offset between unstrained InN and GaN is 0.3 eV. Prescriptions are given, including the band shifts, due to strains at a pseudomorphic interface.

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What this paper is about

The band discontinuities between GaN and InN, as well as InGaN alloys, are key parameters for the design of nitride-based light emitters. Values reported to date are subject to large uncertainties due to strain effects at this highly mismatched interface. We have investigated the band lineups using first-principles calculations with explicit inclusion of strains and atomic relaxations at the interface. We find that the “natural” valence-band offset between unstrained InN and GaN is 0.3 eV. Prescriptions are given, including the band shifts, due to strains at a pseudomorphic interface.

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Available abstract

The band discontinuities between GaN and InN, as well as InGaN alloys, are key parameters for the design of nitride-based light emitters. Values reported to date are subject to large uncertainties due to strain effects at this highly mismatched interface. We have investigated the band lineups using first-principles calculations with explicit inclusion of strains and atomic relaxations at the interface. We find that the “natural” valence-band offset between unstrained InN and GaN is 0.3 eV. Prescriptions are given, including the band shifts, due to strains at a pseudomorphic interface.

Key concepts: Heterojunction, Classification of discontinuities, Wide-bandgap semiconductor, Band offset, Materials science, Valence band, Optoelectronics, Band gap

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