<i>Ab initio</i> calculations of structural properties of ScxGa1−xN

Zerroug, S.; Sahraoui, F. Ali; Bouarissa, N.

doi:10.1063/1.2884580

Cited by 28 publications

(13 citation statements)

References 40 publications

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“…A simple comparison with other works [23,24] already done on the III-V-Bi alloys, shows a similar behavior of the variation of the energy gap with respect to the addition of Bi composition but in our case we observe a giant bowing parameter. Such a result is indicative of the future application of this material in spintronic field.The difference between energy gap trends (decrease, constant and decrease) as a function of Bi composition is probably related to a possible phase structure change as shown for ScGaN alloys [25]. Indeed, GaN is wurtzite stable structure but GaBi is zinc blende, which gives rise to metastable alloys in Bi composition ranging from 25 to 60%.…”

Section: Electronic Propertiesmentioning

confidence: 95%

First principles calculations of structural and electronic properties of GaN 1−x Bi x alloys

Mbarki

Rebey

2012

Journal of Alloys and Compounds

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Section: Electronic Propertiesmentioning

confidence: 95%

First principles calculations of structural and electronic properties of GaN 1−x Bi x alloys

Mbarki

Rebey

2012

Journal of Alloys and Compounds

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“…On the theoretical side, efforts to properly describe Sc x Ga 1−x N physical properties have been made, and several elaborate approaches have been used ranging from empirical to first principles calculations [8]. It is also clear that the gap of this alloy is wide because of the wide gaps of both zinc-blende ScN and GaN.…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation of bowing parameter in zinc-blendeSc_xGa_1−xN

Yurdaşan

Gülebağlan

Tunali

et al. 2014

Philosophical Magazine Letters

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We present first-principles calculations of the structural and electronic properties of binary GaN, ScN and Sc x Ga 1−x N alloys in the zinc-blende structure using pseudopotential plane-wave method within the density functional theory. The alloys are described by considering configurations in 16-atom supercells, corresponding to 2 × 2 × 2 conventional cubic cells. The lattice parameter, bulk modulus, bulk modulus derivation, the energy band gap and bowing parameter are obtained as a function of Sc concentration for ternary alloys Sc x Ga 1−x N . Our studies focus on the concentration dependence of the electronic band structure and bowing parameter of these alloys. We found that x composition affects strongly bowing parameter and the band gap increases with increasing Sc concentration for Sc x Ga 1−x N in the zinc-blende structure. The results also show that the energy band gap and bowing parameter of the Sc x Ga 1−x N alloys can be obtained by a third-order polynomial equation, E gap (x) = −2.56x 3 + 4.29714x 2 − 0.94857x + 1.83429 eV and b(x) = −72.61x 3 + 117.7x 2 − 70.27x + 16.08 eV, respectively.

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“…ScN is of interest in its own right as an electronic and thermoelectric material [8][9][10][11][12][13][14] and as a dislocation reduction layer in GaN heterostructures [15][16][17][18]. The structural stability of different phases of ScN and Sc x Ga 1Àx N has been investigated by theoretical calculations [19][20][21][22]. ScN has been predicted to be metastable in a non-polar hexagonal-BN-like structure with a c/a lattice parameter ratio of 1.207 and a u parameter of 0.515.…”

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confidence: 99%

The effect of metal‐rich growth conditions on the microstructure of Sc_xGa_1−xN films grown using molecular beam epitaxy

Tsui

Goff

Barradas

et al. 2015

Physica Status Solidi (a)

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This is a repository copy of The effect of metal-rich growth conditions on the microstructure of ScxGa1-xN films grown using molecular beam epitaxy.White Rose Research Online URL for this paper: http://eprints.whiterose.ac.uk/93558/ Version: Accepted Version Article:Tsui, H.C.L., Goff, L.E., Barradas, N.P. et al. (7 more authors) (2015) The effect of metal-rich growth conditions on the microstructure of ScxGa1-xN films grown using molecular beam epitaxy. physica status solidi (a), 212 (12). 2837 -2842. ISSN 1862-6300 https://doi.org/10.1002/pssa.201532292 eprints@whiterose.ac.uk https://eprints.whiterose.ac.uk/ Reuse Unless indicated otherwise, fulltext items are protected by copyright with all rights reserved. The copyright exception in section 29 of the Copyright, Designs and Patents Act 1988 allows the making of a single copy solely for the purpose of non-commercial research or private study within the limits of fair dealing. The publisher or other rights-holder may allow further reproduction and re-use of this version -refer to the White Rose Research Online record for this item. Where records identify the publisher as the copyright holder, users can verify any specific terms of use on the publisher's website. TakedownIf you consider content in White Rose Research Online to be in breach of UK law, please notify us by emailing eprints@whiterose.ac.uk including the URL of the record and the reason for the withdrawal request. AbstractEpitaxial ScxGa1-xN films with 0 x 0.50 were grown using molecular beam epitaxy under metal-rich conditions. The ScxGa1-xN growth rate increased with increasing Sc flux despite the use of metal-rich growth conditions, which is attributed to the catalytic decomposition of N2 induced by the presence of Sc. Microstructural analysis showed that phase-pure wurtzite ScxGa1-xN was achieved up to x = 0.26, which is significantly higher than that previously reported for nitrogen-rich conditions, indicating that the use of metalrich conditions can help to stabilise wurtzite phase ScxGa1-xN.Keywords: ScGaN, molecular beam epitaxy, TEM PACS codes: 61.66Dk, 68.55Nq, 81.05Ea, 81.15Hi 1 Introduction Wurtzite-structure III-nitrides are of interest for optoelectronic and high power electronic applications. These semiconductors include AlN, GaN and InN and their alloys, which have direct band gaps of 6.2 eV, 3.4 eV and 0.7 eV respectively [1][2][3][4] and are therefore able to emit light across the ultraviolet, violet and red spectral regions. However, current state-of-the-art optoelectronic devices suffer from poor internal quantum efficiencies, partly due to the lattice mismatch with the substrate or between layers leading to high dislocation densities and in-plane stresses [5]. Therefore, it is of interest to develop new wurtzite-structure nitride semiconductors with different lattice parameter-band gap relationships, such as alloys between GaN and ScN.

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Ab initio calculations of structural properties of ScxGa1−xN

Cited by 28 publications

References 40 publications

First principles calculations of structural and electronic properties of GaN 1−x Bi x alloys

First principles calculations of structural and electronic properties of GaN 1−x Bi x alloys

First-principles investigation of bowing parameter in zinc-blendeSc_xGa_1−xN

The effect of metal‐rich growth conditions on the microstructure of Sc_xGa_1−xN films grown using molecular beam epitaxy

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Ab initio calculations of structural properties of ScxGa1−xN

Cited by 28 publications

References 40 publications

First principles calculations of structural and electronic properties of GaN 1−x Bi x alloys

First principles calculations of structural and electronic properties of GaN 1−x Bi x alloys

First-principles investigation of bowing parameter in zinc-blendeScxGa1−xN

The effect of metal‐rich growth conditions on the microstructure of ScxGa1−xN films grown using molecular beam epitaxy

Contact Info

Product

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First-principles investigation of bowing parameter in zinc-blendeSc_xGa_1−xN

The effect of metal‐rich growth conditions on the microstructure of Sc_xGa_1−xN films grown using molecular beam epitaxy