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곽상규

Kwak, Sang Kyu
Kyu’s MolSim Lab @ UNIST
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Effect of Ga and As vacancies on electronic properties of Ga0.9375Al0.0625As

Author(s)
Kim, Su HwanLee, Tae KyungKim, Tae-IlKwak, Sang Kyu
Issued Date
2014-11
DOI
10.1080/00268976.2014.923119
URI
https://scholarworks.unist.ac.kr/handle/201301/5089
Fulltext
https://www.tandfonline.com/doi/abs/10.1080/00268976.2014.923119
Citation
MOLECULAR PHYSICS, v.112, no.22, pp.2970 - 2978
Abstract
Electronic properties of Ga0.9375Al0.0625As with Ga and As monovacancies are investigated with the density functional theory. A perfect GaAlAs, which specifically produces a radiation wavelength of ∼825.6 nm, has been determined in terms of size and number of atoms of substances. We have introduced eight types of vacancies depending on the distance from the Al atom to the vacancy to obtain the changes in charges, band structures, density of states, and optical conductivity. We found that the Fermi level enters into the valence band due to the formations of the Ga or As vacancies so that the vacant materials may show the characteristics of the p-type semiconductor. Interestingly, Ga-vacancy systems make direct band gaps, which are still good for the use in a semiconductor laser. But, As-vacancy systems, where the indirect gaps appear, are not feasible for the same application. It has been found that the latter phenomenon is induced by a newly formed density of state, which comes from the overlapping of hybridised 4s and 4p orbitals of Ga atoms around As vacancy.
Publisher
TAYLOR & FRANCIS LTD
ISSN
0026-8976

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