Effect of pressure on the energy band gaps of wurtzite GaN and AlN and electronic properties of their ternary alloys AlxGa1−xN

Oussaifi, Y; Saı̈d, Ayoub Haj; Fredj, A. Ben; Debbichi, Lamjed; Ceresoli, Davide; Saïd, M. Ben

doi:10.1016/j.physb.2012.05.035

Cited by 11 publications

(5 citation statements)

References 47 publications

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“…we find a band gap bowing parameter b of

0.94

eV. This lies well within the range of the reported literature values of 0.7–1.3 eV . More recent data suggest a value close to 0.9 eV .…”

Section: Resultssupporting

confidence: 91%

“…Usually the band gap evolution with composition x is described by a Végard's law type expression:

E_{g}^{AlGaN} = {xE}_{g}^{GaN} + false(1 - x false) E_{g}^{AlN} - italicbx false(1 - x false),

where b denotes the so‐called band gap bowing parameter. Values for b reported in the literature vary from

0.7

1.3

eV . Recently, it has been shown that random alloy fluctuations significantly affect the electronic and optical properties of InGaN and AlInN alloys .…”

Section: Introductionmentioning

confidence: 99%

“…where b denotes the so-called band gap bowing parameter. Values for b reported in the literature vary from 0.7 to 1.3 eV [4][5][6][7][8][9][10][11]. Recently, it has been shown that random alloy fluctuations significantly affect the electronic and optical properties of InGaN and AlInN alloys [6,[12][13][14][15][16].…”

mentioning

confidence: 99%

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Band gap bowing and optical polarization switching in AlGaN alloys

Coughlan

Schulz²,

Miguel

et al. 2015

Physica Status Solidi (b)

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We present a detailed theoretical study of the band gap bowing of wurtzite AlGaN alloys over the full composition range. Our theoretical framework is based on an atomistic tight‐binding model, including local strain and built‐in potential variations due to random alloy fluctuations. We extract a bowing parameter for the band gap of b=0.94 eV, which is in good agreement with experimental data. Our analysis shows that the bowing of the band gap mainly arises from bowing of the conduction band edge; for the composition dependence of the valence band edge energy we find a close to linear behavior. Finally, we investigate the wave function character of the valence band edge as a function of GaN content x. Our analysis reveals an optical polarization switching around x=0.75, which is in the range of reported experimental data.

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“…we find a band gap bowing parameter b of

0.94

eV. This lies well within the range of the reported literature values of 0.7–1.3 eV . More recent data suggest a value close to 0.9 eV .…”

Section: Resultssupporting

confidence: 91%

“…Usually the band gap evolution with composition x is described by a Végard's law type expression:

E_{g}^{AlGaN} = {xE}_{g}^{GaN} + false(1 - x false) E_{g}^{AlN} - italicbx false(1 - x false),

where b denotes the so‐called band gap bowing parameter. Values for b reported in the literature vary from

0.7

1.3

eV . Recently, it has been shown that random alloy fluctuations significantly affect the electronic and optical properties of InGaN and AlInN alloys .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Band gap bowing and optical polarization switching in AlGaN alloys

Coughlan

Schulz²,

Miguel

et al. 2015

Physica Status Solidi (b)

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“…The electronic band structures of the binary wurtzite compounds are simulated using lattice parameters obtained from XRD studies as depicted in Table 1 . The lattice constants of ternary alloys are computed through interpolation of lattice constants of binary alloys with inclusion of virtual crystal approximation (VCA) techniques 9 – 11 . The selected band parameters are matched with the reported band parameters for different mole fraction of ternary alloys.…”

Section: Numerical Techniquementioning

confidence: 99%

An innovative technique for electronic transport model of group-III nitrides

Srivastava

Saxena

Saxena³

et al. 2020

Sci Rep

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An optimized empirical pseudopotential method (EPM) in conjunction with virtual crystal approximation (VCA) and the compositional disorder effect is used for simulation to extract the electronic material parameters of wurtzite nitride alloys to ensure excellent agreement with the experiments. The proposed direct bandgap results of group-III nitride alloys are also compared with the different density functional theories (DFT) based theoretical results. The model developed in current work, significantly improves the accuracy of calculated band gaps as compared to the ab-initio method based results. The physics of carrier transport in binary and ternary nitride materials is investigated with the help of in-house developed Monte Carlo algorithms for solution of Boltzmann transport equation (BTE) including nonlinear scattering mechanisms. Carrier–carrier scattering mechanisms defined through Coulomb-, piezoelectric-, ionized impurity-, surface roughness-scattering with acoustic and intervalley scatterings, all have been given due consideration in present model. The direct and indirect energy bandgap results have been calibrated with the experimental data and use of symmetric and asymmetric form factors associated with respective materials. The electron mobility results of each binary nitride material have been compared and contrasted with experimental results under appropriate conditions and good agreement has been found between simulated and experimental results.

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“…Application of pressure to certain compounds became a rather spectacular event when room-temperature superconductivity was achieved [32,33]. In the case of the III-N semiconductors of our interest, first-principles DFT investigations have appeared considering zincblende materials [46][47][48][49][50] as well as wurtzite ones [49,[51][52][53]. In the latter case, the work by Duan et al have included HSE+GW calculations in order to determine the energy band gap of InN with greater accuracy.…”

Section: Introductionmentioning

confidence: 99%

The infuence of compressive lattice deformations on the zone-center energy band properties of zincblende GaN and InN. Hybrid density functional results

Correa¹

2021

Preprint

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We have investigated the effects of hydrostatic pressure and compressive biaxial strain on the Γ-point energy states of GaN and InN with zincblende crystal structure via first-principles DFT+HSE06 computation. To correctly reproduce accepted experimental values of the energy band gap of both compounds, the procedure includes modified exchange-correlation fractions in the HSE hybrid functional, changing from the standard value α = 0.25 to α = 0.43 (GaN) and α = 0.40 (InN). Within this environment, the work reports on the variation of conduction and valence band edges as functions of the lattice deformation. In addition, we present fitted expressions describing the change in the band gap and the spin-orbit splitting energy due to unit cell size modification. All these parameters are main input quantities in the description of electronic and optical properties of InN/GaN-based heterostructures.

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Effect of pressure on the energy band gaps of wurtzite GaN and AlN and electronic properties of their ternary alloys AlxGa1−xN

Cited by 11 publications

References 47 publications

Band gap bowing and optical polarization switching in AlGaN alloys

Band gap bowing and optical polarization switching in AlGaN alloys

An innovative technique for electronic transport model of group-III nitrides

The infuence of compressive lattice deformations on the zone-center energy band properties of zincblende GaN and InN. Hybrid density functional results

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