ALattice parameters and band structure of ternary mixed crystals AlxGa1_xAs from first-principle calculations

2nd International Conference on Mathematical Modeling in Physical Sciences 2013

物理学;数学

Mao, Y.^1 ; Liang, X.X.^1 ; Zhao, G.J.^1 ; Song, T.L.^1

Department of Physics, School of Physical Science and Technology, Inner Mongolia University, Hohhot, 010021, China^1

关键词: Al-concentration;    Blue shift phenomenon;    Electron bands;    First principle calculations;    High energy regions;    Nonlinear behavior;    Ternary mixed crystals;    Zinc-blende structures;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/490/1/012172/pdf
DOI  :  10.1088/1742-6596/490/1/012172

来源: IOP

【 摘 要 】

Lattice parameters and band structure of the ternary mixed crystal AlxGa1-xAs of zinc blende structure are calculated by first-principle calculations within the framework of the density functional theory. The results for the equilibrium lattice parameters and band gaps of AlxGa1-xAs for the Al-composition varying from 0.0 to 1.0 by step of 0.125 are presented and discussed. The results show that the lattice constants vary with the composition almost linearly following the Vegard's law. The electron band gap at Gamma; point exhibits non-linear behavior versus the composition. The Al-3s, 3p states shift to high energy region in the conduction band with increasing the Al concentration. It leads to an increase of the band gap and the blue shift phenomenon.