Large band gap bowing of InxGa1−xN alloys

McCluskey, M. D.; Walle, Chris G. Van de; Master, Cyrus P.; Romano, Lucia; Johnson, N. M.

doi:10.1063/1.121072

Cited by 212 publications

(110 citation statements)

References 15 publications

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“…A recent hybrid functional study based on the PBE0 XC functional found a slightly larger bowing parameter of 1.63 eV; however, the authors do note that PBE0 gives too wide band gaps in the low In region and that this likely leads to a too large bowing parameter. 73 Furthermore, as has been noted before, 48,91 we find that the bowing at low In content is much stronger than the "global bowing," indicating that a single bowing parameter is unable to accurately describe nonlinearities over the entire composition range. Evaluating the bowing parameter b at specific alloy compositions (see Table II 91 and consequently also in good agreement with the present results.…”

Section: B Band Bowing Of Ingan Alloysmentioning

confidence: 51%

“…73 Furthermore, as has been noted before, 48,91 we find that the bowing at low In content is much stronger than the "global bowing," indicating that a single bowing parameter is unable to accurately describe nonlinearities over the entire composition range. Evaluating the bowing parameter b at specific alloy compositions (see Table II 91 and consequently also in good agreement with the present results. The good agreement with experimental studies, in addition to our tests comparing to SQS structures, indicates that the ordered structures investigated in the present study are an adequate model for the alloy.…”

Section: B Band Bowing Of Ingan Alloysmentioning

confidence: 51%

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Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN

Moses

Miao

Yan

et al. 2011

The Journal of Chemical Physics

283

231

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Band gaps and band alignments for AlN, GaN, InN, and InGaN alloys are investigated using density functional theory with the with the Heyd-Scuseria-Ernzerhof {HSE06 [J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 134, 8207 (2003); 124, 219906 (2006)]} XC functional. The band gap of InGaN alloys as a function of In content is calculated and a strong bowing at low In content is found, described by bowing parameters 2.29 eV at 6.25% and 1.79 eV at 12.5%, indicating the band gap cannot be described by a single composition-independent bowing parameter. Valence-band maxima (VBM) and conduction-band minima (CBM) are aligned by combining bulk calculations with surface calculations for nonpolar surfaces. The influence of surface termination [(1100) mplane or (1120) a-plane] is thoroughly investigated. We find that for the relaxed surfaces of the binary nitrides the difference in electron affinities between m-and a-plane is less than 0.1 eV. The absolute electron affinities are found to strongly depend on the choice of XC functional. However, we find that relative alignments are less sensitive to the choice of XC functional. In particular, we find that relative alignments may be calculated based on Perdew-Becke-Ernzerhof [J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 134, 3865 (1996)] surface calculations with the HSE06 lattice parameters. For InGaN we find that the VBM is a linear function of In content and that the majority of the band-gap bowing is located in the CBM. Based on the calculated electron affinities we predict that InGaN will be suited for water splitting up to 50% In content.

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Section: B Band Bowing Of Ingan Alloysmentioning

confidence: 51%

Section: B Band Bowing Of Ingan Alloysmentioning

confidence: 51%

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN

Moses

Miao

Yan

et al. 2011

The Journal of Chemical Physics

283

231

View full text Add to dashboard Cite

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“…24,25 The red shift of the peak energy observed in the local CL spectra of Fig. 7 is an indication of the effective incorporation of In to the alloy in samples with a higher In content.…”

Section: Discussionmentioning

confidence: 99%

Study of pinholes and nanotubes in AlInGaN films by cathodoluminescence and atomic force microscopy

Herrera

Cremades

Piqueras

et al. 2004

Journal of Applied Physics

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Cathodoluminescence ͑CL͒ in the scanning electron microscope and atomic force microscopy ͑AFM͒ have been used to study the formation of pinholes in tensile and compressively strained AlInGaN films grown on Al 2 O 3 substrates by plasma-induced molecular beam epitaxy. Nanotubes, pits, and V-shaped pinholes are observed in a tensile strained sample. CL images show an enhanced emission around the pits and a lower intensity at the V-shaped pinholes. Rounded pinholes appear in compressively strained samples in island-like regions with higher In concentration. The grain structure near the pinholes is resolved by AFM.

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“…Also shown on this figure are some experimental data ͑labelled A͒ compiled from various sources, 23 and further experimental data ͑labelled B͒ valid for strained Ga 1Ϫx In x N grown on GaN, with xр0.12. 24 Note that there is a slight offset in the value of E g at xϭ0 due to our original GaN fit, but that the actual gradients are in good agreement for both alloys. Recent additional experimental results for small x 25,26 show similar trends.…”

Section: ͑1͒mentioning

confidence: 81%

Band-gap and k.p. parameters for GaAlN and GaInN alloys

Pugh

Dugdale

Brand

et al. 1999

Journal of Applied Physics

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. (1999) 'Band-gap and k.p. parameters for GaAlN and GaInN alloys.', Journal of applied physics., 86 (7). pp. 3768-3772 and may be found at http://dx.doi.org/10.1063/1.371285Additional information: Use policyThe full-text may be used and/or reproduced, and given to third parties in any format or medium, without prior permission or charge, for personal research or study, educational, or not-for-pro t purposes provided that:• a full bibliographic reference is made to the original source • a link is made to the metadata record in DRO • the full-text is not changed in any way The full-text must not be sold in any format or medium without the formal permission of the copyright holders.Please consult the full DRO policy for further details. Using a semi-empirical pseudopotential method, a set of band-structure calculations are performed on a range of GaInN and GaAlN alloys in both the zinc-blende and wurtzite structures. Pseudopotentials for the bulk materials are described by suitable V(q) functions, and these are used to construct the alloy pseudopotentials. The band gap as a function of alloy composition is studied, and it is found that there is no significant bowing in the case of GaAlN. The bowing is larger for GaInN, although heavily dependent on the strain present. A more detailed study of the wurtzite alloys is carried out for low Al and In fractions. Wurtzite k-p parameters for several alloys at concentrations commonly used in devices are obtained from the semi-empirical band structure using a Monte Carlo fitting procedure.

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Large band gap bowing of InxGa1−xN alloys

Cited by 212 publications

References 15 publications

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN

Study of pinholes and nanotubes in AlInGaN films by cathodoluminescence and atomic force microscopy

Band-gap and k.p. parameters for GaAlN and GaInN alloys

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