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

Research output: Contribution to journalConference article

17 Citations (Scopus)

Abstract

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
Volume5628
DOIs
Publication statusPublished - 2005 Jun 1
EventSemiconductor Lasers and Applications II - Beijing, China
Duration: 2004 Nov 82004 Nov 9

Fingerprint

Bending (forming)
Ternary alloys
Nitrides
ternary alloys
Band Gap
Ternary
wurtzite
Lattice constants
nitrides
Energy gap
Deviation
deviation
First-principles Calculation
Numerical Simulation
Computer simulation

All Science Journal Classification (ASJC) codes

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

Cite this

@article{bb1c97ab01824633954c9e0159c2d7cb,
title = "Vegard's law deviation in band gaps and bowing parameters of the wurtzite III-nitride ternary alloys",
abstract = "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 {\AA} for the c lattice constant. For InxGa1-xN that is 0.047 ± 0.011 {\AA} for the a lattice constant and -0.117 ± 0.026 {\AA} for the c lattice constant. For AlxIn1-xN that is 0.063 ± 0.014 {\AA} for the a lattice constant and -0.160 ± 0.015 {\AA} 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.",
author = "Liou, {Bo Ting} and Yen, {Sheng Horng} and Kuo, {Yen Kuang}",
year = "2005",
month = "6",
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doi = "10.1117/12.575300",
language = "English",
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pages = "296--305",
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Vegard's law deviation in band gaps and bowing parameters of the wurtzite III-nitride ternary alloys. / Liou, Bo Ting; Yen, Sheng Horng; Kuo, Yen Kuang.

In: Proceedings of SPIE - The International Society for Optical Engineering, Vol. 5628, 54, 01.06.2005, p. 296-305.

Research output: Contribution to journalConference article

TY - JOUR

T1 - Vegard's law deviation in band gaps and bowing parameters of the wurtzite III-nitride ternary alloys

AU - Liou, Bo Ting

AU - Yen, Sheng Horng

AU - Kuo, Yen Kuang

PY - 2005/6/1

Y1 - 2005/6/1

N2 - 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.

AB - 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.

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