Vegard's law deviation in band gaps and bowing parameters of the wurtzite III-nitride ternary alloys

Bo Ting Liou, Sheng Horng Yen, Yen Kuang Kuo

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The wurtzite AlxGa1-xN, InxGa 1-xN, and AlxIn1-xN alloys are studied by numerical simulation based on first-principles calculations. For Al xGa1-xN the Vegard's law deviation parameter is 0.018 ±0.001 A for the a lattice constant and -0.036 ± 0.005 Å for the c lattice constant. For InxGa1-xN that is 0.047 ± 0.011 Å for the a lattice constant and -0.117 ± 0.026 Å for the c lattice constant. For AlxIn1-xN that is 0.063 ± 0.014 Å for the a lattice constant and -0.160 ± 0.015 Å for the c lattice constant The results indicate that the band gap bowing parameters obtained with the equilibrium lattice constant and with the lattice constants derived from the Vegard's law are 0.341 ±0.035 eV and 0.351 ± 0.043 eV respectively for AlxGa1-xN, 1.782 ± 0.076 eV and 1.916 ± 0.068 eV respectively for In xGa1-xN, and 3.668 ± 0.147 eV and 3.457 ± 0.152 eV respectively for AlxIn1-xN.

Original languageEnglish
Article number54
Pages (from-to)296-305
Number of pages10
JournalProceedings of SPIE - The International Society for Optical Engineering
Publication statusPublished - 2005 Jun 1
EventSemiconductor Lasers and Applications II - Beijing, China
Duration: 2004 Nov 82004 Nov 9


All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering

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