Band Gaps of GaPN and GaAsN Alloys

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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 languageAmerican English
Pages (from-to)3558-3560
Number of pages3
JournalApplied Physics Letters
Issue number26
StatePublished - 1997

NREL Publication Number

  • NREL/JA-450-22717


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