First-principle study of the electronic band structure and the effective mass of the ternary alloy GaxIn1-xP

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Yang, H.Q.^1 ; Song, T.L.^1 ; Liang, X.X.^1 ; Zhao, G.J.^1

Department of Physics, School of Physical Science and Technology, Inner Mongolia University, Hohhot

010021, China^1

关键词: Electron effective mass;    Electronic band structure;    Exchange correlations;    First principle calculations;    First-principle study;    Generalized gradient approximations;    High-symmetry points;    Indirect band gap;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012048/pdf
DOI  :  10.1088/1742-6596/574/1/012048

来源: IOP

【 摘 要 】

In this work, the electronic band structure and the effective mass of the ternary alloy GaxIn1-xP are studied by the first principle calculations. The software QUANTUM ESPRESSO and the generalized gradient approximation (GGA) for the exchange correlations have been used in the calculations. We calculate the lattice parameter, band gap and effective mass of the ternary alloy GaxIn1-xP for the Ga composition x varying from 0.0 to 1.0 by the step of 0.125. The effect of the Ga composition on the lattice parameter and the electronic density of states are discussed. The results show that the lattice parameter varies with the composition almost linearly following the Vegard's law. A direct-to-indirect band-gap crossover is found to occur close to x 0.7. The effective masses are also calculated at Γ(000) high symmetry point along the [100] direction. The results show that the band gap and the electron effective mass vary nonlinearly with composition x.