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On the Chemical Origin of the Gap Bowing in (GaAs)1−xGe2x Alloys: A Combined DFT–QSGW Study

Giorgi, Giacomo and Schilfgaarde, Mark and Korkin, Anatoli and Yamashita, Koichi (2010) On the Chemical Origin of the Gap Bowing in (GaAs)1−xGe2x Alloys: A Combined DFT–QSGW Study. NANOSCALE RESEARCH LETTERS, 5 (3). pp. 469-477. ISSN 1931-7573 (Print) 1556-276X (Online)

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Official URL: http://www.springerlink.com/content/32860363037113...

Abstract

Motivated by the research and analysis of new materials for photovoltaics and by the possibility of tailoring their optical properties for improved solar energy conversion, we have focused our attention on the (GaAs)1−xGe2x series of alloys. We have investigated the structural properties of some (GaAs)1−xGe2x compounds within the local-density approximation to density-functional theory, and their optical properties within the Quasiparticle Self-consistent GW approximation. The QSGW results confirm the experimental evidence of asymmetric bandgap bowing. It is explained in terms of violations of the octet rule, as well as in terms of the order–disorder phase transition.

Item Type:Article
Subjects:Physical Science > Nanoelectronics
Material Science > Nanochemistry
ID Code:8788
Deposited By:M T V
Deposited On:21 Apr 2010 14:50
Last Modified:21 Apr 2010 14:50

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