Electronic and Optical Properties of B-and/or In-Doped GaAs Calculated Using Many-body Green's Function Theory

doi:10.1007/s40242-016-6144-0

Abstract

Abstract:

Using ab initio many-body Green's Function theory, the electronic and optical properties of pure BAs, InAs as well as B-and/or In-doped GaAs supercells were studied. The results show that the calculated quasiparticle band gaps of BAs and InAs are in agreement with the experiments. The electronic and optical absorption properties of B-and/or In-doped GaAs are very sensitive to the lattice constant models used in the calculations, which can explain the controversies in previous theoretical and experimental works. Under the lattice constant condition based on the Vegard's Law, the reduced band gap and the redshift of the first excited state E₀ can be observed for In_yGa_1-yAs with In concentrations(atomic fractions) ranging from 0 to 15.625%, while the band gap increase and the blueshift of state E₀ can be realized for B_xGa_1-xAs. However, an opposite trend can be found when the lattice constant is fixed to the experimental value, i.e., In doping leads to a band gap increase and a blueshift of the E₀ state, while B doping results in a band gap decrease and a redshift of the E₀ state. For B_xGa_1-x-yIn_yAs, the values of the band gap variation and the shift of state E₀ are well located between the B and In mono-doping cases. It is worth mentioning that B doping does not introduce new impurity states in the band gap of GaAs or In_yGa_1-yAs.

Key words: GaAs, Doping, Electronic structure, Optical property, First principles calculation

LIANG Dongmei, LENG Xia, MA Yuchen. Electronic and Optical Properties of B-and/or In-Doped GaAs Calculated Using Many-body Green's Function Theory[J]. Chemical Research in Chinese Universities, 2016, 32(6): 996-1004.

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