Giorgi, Giacomo and Schilfgaarde, Mark and Korkin, Anatoli and Yamashita, Koichi (2010) On the Chemical Origin of the Gap Bowing in (GaAs)1âxGe2x Alloys: A Combined DFTâQSGW 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)1âxGe2x series of alloys. We have investigated the structural properties of some (GaAs)1âxGe2x 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 orderâdisorder 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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