First-principles investigation of lattice constants and bowing parameters in wurtzite AlxGa1 xN, InxGa1 xN and InxAl1 xN alloys

Dridi, Z.; Bouhafs, B.; Ruterana, P.

doi:10.1088/0268-1242/18/9/307

Cited by 119 publications

(72 citation statements)

References 71 publications

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“…Next, the peak broadenings seen in both symmetric and asymmetric RSMs are analyzed in more details. The broadening that can be observed for the 0002 peaks, ellipsoidal contours, of the HT-AlN, GaN, and ZnO templates extend in the direction of the Ewald's sphere and is an artifact of using a receiving slit [20,35]. In the present case, if the nominal bulk strain-free InN and AlN lattice constants are used to calculate the composition in the Al 1-…”

Section: Resultsmentioning

confidence: 72%

Room-temperature heteroepitaxy of single-phase Al1−xInxN films with full composition range on isostructural wurtzite templates

et al. 2012

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Section: Resultsmentioning

confidence: 72%

Room-temperature heteroepitaxy of single-phase Al1−xInxN films with full composition range on isostructural wurtzite templates

et al. 2012

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“…Dridi et al 24 examined the deviations in lattice parameters and band gaps of the wurtzite structured ternary A x B 1−x P alloys ͑where A and B are Al, Ga, and In͒ and Chizmeshya et al…”

Section: Resultsmentioning

confidence: 99%

Deviations from Vegard’s law in ternary III-V alloys

et al. 2010

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Vegard's law states that, at a constant temperature, the volume of an alloy can be determined from a linear interpolation of its constituent's volumes. Deviations from this description occur such that volumes are both greater and smaller than the linear relationship would predict. Here we use special quasirandom structures and density functional theory to investigate such deviations for M x N 1−x As ternary alloys, where M and N are group III species ͑B, Al, Ga, and In͒. Our simulations predict a tendency, with the exception of Al x Ga 1−x As, for the volume of the ternary alloys to be smaller than that determined from the linear interpolation of the volumes of the MAs and BAs binary alloys. Importantly, we establish a simple relationship linking the relative size of the group III atoms in the alloy and the predicted magnitude of the deviation from Vegard's law.

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“…The various experimental [45][46][47][48][49][50][51][52][53] as well as theoretical [54][55][56][57][58][59][60][61][62][63][64] studies have disagreed on the magnitude of the bowing parameter.…”

Section: Alloys Ofmentioning

confidence: 99%

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

291

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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First-principles investigation of lattice constants and bowing parameters in wurtzite Al_xGa_1 xN, In_xGa_1 xN and In_xAl_1 xN alloys

Cited by 119 publications

References 71 publications

Room-temperature heteroepitaxy of single-phase Al1−xInxN films with full composition range on isostructural wurtzite templates

Room-temperature heteroepitaxy of single-phase Al1−xInxN films with full composition range on isostructural wurtzite templates

Deviations from Vegard’s law in ternary III-V alloys

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

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