Band Gaps of GaPN and GaAsN Alloys

doi:10.1063/1.119232

Band Gaps of GaPN and GaAsN Alloys

Chemistry and Nanoscience

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Abstract

The importance of atomic relaxations, chemical disorder, and epitaxial constraints on the band gap of random, anion-mixed nitride alloys GaPN and GaAsN have been investigated, fia pseudopotentials calculation. It has been demonstrated that simple approximations such as the virtual crystal approximation, or the use of high-symmetry ordered structure to mimic a random alloy, or the neglect ofatomic displacements, are inadequate. It is found that a fully relaxed, large supercell calcumation reproduces well the experimental band gaps of GaPN and GaAsN films.

Original language	American English
Pages (from-to)	3558-3560
Number of pages	3
Journal	Applied Physics Letters
Volume	70
Issue number	26
DOIs	https://doi.org/10.1063/1.119232
State	Published - 1997

NREL Publication Number

NREL/JA-450-22717

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10.1063/1.119232

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title = "Band Gaps of GaPN and GaAsN Alloys",

abstract = "The importance of atomic relaxations, chemical disorder, and epitaxial constraints on the band gap of random, anion-mixed nitride alloys GaPN and GaAsN have been investigated, fia pseudopotentials calculation. It has been demonstrated that simple approximations such as the virtual crystal approximation, or the use of high-symmetry ordered structure to mimic a random alloy, or the neglect ofatomic displacements, are inadequate. It is found that a fully relaxed, large supercell calcumation reproduces well the experimental band gaps of GaPN and GaAsN films.",

author = "NREL",

year = "1997",

doi = "10.1063/1.119232",

language = "American English",

volume = "70",

pages = "3558--3560",

journal = "Applied Physics Letters",

issn = "0003-6951",

publisher = "American Institute of Physics",

number = "26",

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AU - NREL, null

PY - 1997

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N2 - The importance of atomic relaxations, chemical disorder, and epitaxial constraints on the band gap of random, anion-mixed nitride alloys GaPN and GaAsN have been investigated, fia pseudopotentials calculation. It has been demonstrated that simple approximations such as the virtual crystal approximation, or the use of high-symmetry ordered structure to mimic a random alloy, or the neglect ofatomic displacements, are inadequate. It is found that a fully relaxed, large supercell calcumation reproduces well the experimental band gaps of GaPN and GaAsN films.

AB - The importance of atomic relaxations, chemical disorder, and epitaxial constraints on the band gap of random, anion-mixed nitride alloys GaPN and GaAsN have been investigated, fia pseudopotentials calculation. It has been demonstrated that simple approximations such as the virtual crystal approximation, or the use of high-symmetry ordered structure to mimic a random alloy, or the neglect ofatomic displacements, are inadequate. It is found that a fully relaxed, large supercell calcumation reproduces well the experimental band gaps of GaPN and GaAsN films.

U2 - 10.1063/1.119232

DO - 10.1063/1.119232

M3 - Article

SN - 0003-6951

VL - 70

SP - 3558

EP - 3560

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 26

ER -

Band Gaps of GaPN and GaAsN Alloys

Abstract

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