Band gap of InxGa1−xN: A first principles analysis

César, Mathieu; Ke, Youqi; Ji, Wei; Guo, Hong; Mi, Zetian

doi:10.1063/1.3592573

Cited by 52 publications

(51 citation statements)

References 31 publications

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“…A 12 × 12 × 12 k-mesh and a 12 × 12 × 1 k-mesh were used to sample the Brillouin Zone for the primitive cell (bulk) and the heterojunction, respectively. For the ASA, vacancy spheres were placed at appropriate locations 12 for space filling, and the same radius were used for all the vacancy spheres and atomic spheres. Spin orbital coupling was not considered in this work.…”

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confidence: 99%

Band offset of GaAs/AlxGa1−xAs heterojunctions from atomistic first principles

Wang

Zahid

Zhu

et al. 2013

Applied Physics Letters

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Using an atomistic first principles approach, we investigate the band offset of the GaAs/AlxGa1−xAs heterojunctions for the entire range of the Al doping concentration 0 < x ≤ 1. We apply the coherent potential approach to handle the configuration average of Al doping and a recently proposed semi-local exchange potential to accurately determine the band gaps of the materials. The calculated band structures of the GaAs, AlAs crystals and band gaps of the AlxGa1−xAs alloys, are in very good agreement with the experimental results. We predict that valence band offset of the GaAs/AlxGa1−xAs heterojunction scales with the Al concentration x in a linear fashion as V BO(x) ≃ 0.587x, and the conduction band offset scales with x in a nonlinear fashion. Quantitative comparisons to the corresponding experimental data are made.

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confidence: 99%

Band offset of GaAs/AlxGa1−xAs heterojunctions from atomistic first principles

Wang

Zahid

Zhu

et al. 2013

Applied Physics Letters

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“…[58]. b Reference [44] c Reference [1] d Reference [2] e Reference [3] f Reference [4] g Reference [60] h Reference [61] i Reference [62] j Reference [5] k Reference [63] l Reference [36] m Reference [14] x dC11/dP dC12/dP dC44/dP dB/dP dG/dP dE/dP /dP dC12/dP dC13/dP dC33/dP dC44/dP dC66/dP dB/dP dG/dP dE/dP ZB "poisson's ratio" WZ "poisson's ratio" ZB "Rc" WZ "Rc" …”

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confidence: 99%

Ab initio study of InxGa1−xN – Performance of the alchemical mixing approximation

Scharoch

Winiarski

Polak

2014

Computational Materials Science

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The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB) In x Ga 1−x N alloy from first principles. The investigations were focused on structural properties (the equilibrium geometries), elastic properties (elastic constants and their pressure derivatives), and on the band-gap. Owing to the ABINIT functionality of calculating the Hellmann- The idea of tuning the band-gap, although simple in principle, is connected with a variety of practical problems like lattice constants mismatch of parent

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“…InN, after being discovered of a narrow bandgap (E g ∼ 0.65 − 1 eV) [1][2][3][4][5][6][7][8][9][10][11][12][13][14] and predicted to possess the largest electron mobility among group-III nitrides (∼ 4400 cm 2 ·V −1 ·s −1 at 300 K), 15 has emerged as a highly promising material for infrared photodetectors and lasers, solar cells, ultrahigh-speed transistors, and sensors. [16][17][18] To date, however, the practical device applications of InN-based materials have been severely limited by the presence of extremely large residual electron density and the uncontrolled surface charge properties, as well as the difficulty in achieving p-type conductivity.…”

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Understanding the role of Si doping on surface charge and optical properties: Photoluminescence study of intrinsic and Si-doped InN nanowires

Zhao

Kibria

et al. 2012

Phys. Rev. B

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In the present work, photoluminescence characteristics of intrinsic and Si-doped InN nanowires were studied in details. For intrinsic InN nanowires, the emission is due to band-to-band carrier recombination with the peak energy at ∼ 0.64 eV (at 300 K), and may involve free-exciton emission at low temperatures. The PL spectra exhibit a strong dependence on optical excitation power and temperature, which can be well characterized by the presence of very low residual electron density, and the absence or negligible level of surface electron accumulation. In comparison, the emission of Si-doped InN nanowires is characterized by the presence of two distinct peaks located at ∼ 0.65 eV and ∼ 0.73 − 0.75 eV (at 300 K). Detailed studies further suggest that these low-energy and highenergy peaks can be ascribed to band-to-band carrier recombination in the relatively low-doped nanowire bulk region and Mahan exciton emission in the high-doped nanowire near-surface region, respectively; this is a natural consequence of dopants surface segregation. The resulting surface electron accumulation and Fermi-level pinning, due to the enhanced surface doping, is confirmed by angle-resolved X-ray photoelectron spectroscopy measurements on Si-doped InN nanowires, which is in direct contrast to the absence, or negligible level of surface electron accumulation in intrinsic InN nanowires. This work has elucidated the role of charge carrier concentration and distribution on the optical properties of InN nanowires.

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Band gap of InxGa1−xN: A first principles analysis

Cited by 52 publications

References 31 publications

Band offset of GaAs/AlxGa1−xAs heterojunctions from atomistic first principles

Band offset of GaAs/AlxGa1−xAs heterojunctions from atomistic first principles

Ab initio study of InxGa1−xN – Performance of the alchemical mixing approximation

Understanding the role of Si doping on surface charge and optical properties: Photoluminescence study of intrinsic and Si-doped InN nanowires

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