20 January 2005 Vegard's law deviation in band gaps and bowing parameters of the wurtzite III-nitride ternary alloys
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Abstract
The wurtzite AlxGa1-xN, InxGa1-xN, and AlxIn1-xN alloys are studied by numerical simulation based on first-principles calculations. For AlxGa1-xN the Vegard's law deviation parameter is 0.018 ± 0.001 Å 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 InxGa1-xN, and 3.668 ± 0.147 eV and 3.457 ± 0.152 eV respectively for AlxIn1-xN.
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Bo-Ting Liou, Bo-Ting Liou, Sheng-Horng Yen, Sheng-Horng Yen, Yen-Kuang Kuo, Yen-Kuang Kuo, } "Vegard's law deviation in band gaps and bowing parameters of the wurtzite III-nitride ternary alloys", Proc. SPIE 5628, Semiconductor Lasers and Applications II, (20 January 2005); doi: 10.1117/12.575300; https://doi.org/10.1117/12.575300
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