Structural and Electronic Properties of Hexagonal and Cubic Phase AlGaInN Alloys Investigated Using First Principles Calculations

Structural and Electronic Properties of Hexagonal and Cubic Phase AlGaInN Alloys Investigated Using First Principles Calculations

Structural and electronic properties of hexagonal (h-) and cubic (c-) phase AlGaInN quaternary alloys are investigated using a unified and accurate local-density approximation-1/2 approach under the density-functional theory framework. Lattice bowing parameters of h- (and c-) phase AlGaN, AlInN, InG...

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Veröffentlicht in:Scientific reports 2019-04, Vol.9 (1), p.6583-6583, Article 6583
Hauptverfasser: Tsai, Y.-C., Bayram, C.
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Alloys
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description Structural and electronic properties of hexagonal (h-) and cubic (c-) phase AlGaInN quaternary alloys are investigated using a unified and accurate local-density approximation-1/2 approach under the density-functional theory framework. Lattice bowing parameters of h- (and c-) phase AlGaN, AlInN, InGaN, and AlGaInN alloys are extracted as 0.006 (−0.007), 0.040 (−0.015), 0.014 (−0.011), and −0.082 (0.184) Å, respectively. Bandgap bowing parameters of h- (and c-) phase AlGaN, AlInN, InGaN, and AlGaInN alloys are extracted as 1.775 (0.391), 3.678 (1.464), 1.348 (1.164), and 1.236 (2.406) eV, respectively. Direct-to-indirect bandgap crossover Al mole fractions for c-phase AlGaN and AlInN alloys are determined to be 0.700 and 0.922, respectively. Under virtual crystal approximation, electron effective masses of h- and c-phase AlGaInN alloys are extracted and those of c-phase alloys are observed to be smaller than those of the h-phase alloys. Overall, c-phase AlGaInN alloys are shown to have fundamental material advantages over the h-phase alloys such as smaller bandgaps and smaller effective masses, which motivate their applications in light emitting- and laser diodes.
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Lattice bowing parameters of h- (and c-) phase AlGaN, AlInN, InGaN, and AlGaInN alloys are extracted as 0.006 (−0.007), 0.040 (−0.015), 0.014 (−0.011), and −0.082 (0.184) Å, respectively. Bandgap bowing parameters of h- (and c-) phase AlGaN, AlInN, InGaN, and AlGaInN alloys are extracted as 1.775 (0.391), 3.678 (1.464), 1.348 (1.164), and 1.236 (2.406) eV, respectively. Direct-to-indirect bandgap crossover Al mole fractions for c-phase AlGaN and AlInN alloys are determined to be 0.700 and 0.922, respectively. Under virtual crystal approximation, electron effective masses of h- and c-phase AlGaInN alloys are extracted and those of c-phase alloys are observed to be smaller than those of the h-phase alloys. 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subjects 639/166/987
639/301/119/995
639/705/1042
639/925/357/995
Alloys
Approximation
Crystal structure
Efficiency
Energy
Humanities and Social Sciences
Light emitting diodes
multidisciplinary
Phase transitions
Science
Science (multidisciplinary)
Symmetry
title Structural and Electronic Properties of Hexagonal and Cubic Phase AlGaInN Alloys Investigated Using First Principles Calculations
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