Bismuth alloying in GaAs: a first-principles study

We present a theoretical study mainly devoted to the investigation of the bowing parameter in the GaAs1–xBix alloy. Results reveal that the fundamental band gap for GaAs is close to 0.08eV and it corresponds to −2.01eV for GaBi. The addition of Bi to GaAs serves to make the lattice constant of the c...

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Bibliographic Details
Published in:Computational materials science 2008-10, Vol.43 (4), p.818-822
Main Authors: Madouri, D., Boukra, A., Zaoui, A., Ferhat, M.
Format: Article
Language:English
Subjects:
Ab-initio calculation
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Exact sciences and technology
GaAsBi alloy
Optical properties
Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation
Optical properties of bulk materials and thin films
Physics
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Summary:We present a theoretical study mainly devoted to the investigation of the bowing parameter in the GaAs1–xBix alloy. Results reveal that the fundamental band gap for GaAs is close to 0.08eV and it corresponds to −2.01eV for GaBi. The addition of Bi to GaAs serves to make the lattice constant of the crystal larger than GaAs and distorts the valence band. This causes an intrinsic asymmetry between the carrier mobility. The band gap of GaAsBi alloy decreases with increasing Bi content. Moreover, the non-linear variation of the lattice parameter is clearly visible with upward bowing parameter, equal to −0.378±0.16Å. Compared with preceding works on the matter, the band gap versus composition is well fitted with a downward bowing parameter of 1.74±0.51eV. This shows that the direct band gap of this alloy covers a spectral region ranging from near infrared to infrared.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2008.01.059