On the Chemical Origin of the Gap Bowing in (GaAs)<sub>1−<it>x</it> </sub>Ge<sub>2<it>x</it> </sub> Alloys: A Combined DFT–QS<it>GW</it> Study
<p>Abstract</p> <p>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)<sub>1<b>−</b> <...
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| Format: | Article |
| Language: | English |
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SpringerOpen
2010-01-01
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| Series: | Nanoscale Research Letters |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.1007/s11671-009-9516-2 |
| _version_ | 1797719655713865728 |
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| author | Van Schilfgaarde Mark Korkin Anatoli Giorgi Giacomo Yamashita Koichi |
| author_facet | Van Schilfgaarde Mark Korkin Anatoli Giorgi Giacomo Yamashita Koichi |
| author_sort | Van Schilfgaarde Mark |
| collection | DOAJ |
| description | <p>Abstract</p> <p>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)<sub>1<b>−</b> <it>x</it> </sub>Ge<sub>2<it>x</it> </sub> series of alloys. We have investigated the structural properties of some (GaAs)<sub>1<b>−</b> <it>x</it> </sub>Ge<sub>2<it>x</it> </sub> compounds within the local-density approximation to density-functional theory, and their optical properties within the Quasiparticle Self-consistent <it>GW</it> approximation. The QS<it>GW</it> 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.</p> |
| first_indexed | 2024-03-12T09:08:13Z |
| format | Article |
| id | doaj.art-ba4db599ca3e45a19e7e75d716abd205 |
| institution | Directory Open Access Journal |
| issn | 1931-7573 1556-276X |
| language | English |
| last_indexed | 2024-03-12T09:08:13Z |
| publishDate | 2010-01-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Nanoscale Research Letters |
| spelling | doaj.art-ba4db599ca3e45a19e7e75d716abd2052023-09-02T15:12:02ZengSpringerOpenNanoscale Research Letters1931-75731556-276X2010-01-0153469477On the Chemical Origin of the Gap Bowing in (GaAs)<sub>1−<it>x</it> </sub>Ge<sub>2<it>x</it> </sub> Alloys: A Combined DFT–QS<it>GW</it> StudyVan Schilfgaarde MarkKorkin AnatoliGiorgi GiacomoYamashita Koichi<p>Abstract</p> <p>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)<sub>1<b>−</b> <it>x</it> </sub>Ge<sub>2<it>x</it> </sub> series of alloys. We have investigated the structural properties of some (GaAs)<sub>1<b>−</b> <it>x</it> </sub>Ge<sub>2<it>x</it> </sub> compounds within the local-density approximation to density-functional theory, and their optical properties within the Quasiparticle Self-consistent <it>GW</it> approximation. The QS<it>GW</it> 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.</p>http://dx.doi.org/10.1007/s11671-009-9516-2PhotovoltaicsIII–V IV-doped alloysBandgap bowingOrder–disorder phase transitionDFTQuasiparticle Self-consistent <it>GW</it> |
| spellingShingle | Van Schilfgaarde Mark Korkin Anatoli Giorgi Giacomo Yamashita Koichi On the Chemical Origin of the Gap Bowing in (GaAs)<sub>1−<it>x</it> </sub>Ge<sub>2<it>x</it> </sub> Alloys: A Combined DFT–QS<it>GW</it> Study Nanoscale Research Letters Photovoltaics III–V IV-doped alloys Bandgap bowing Order–disorder phase transition DFT Quasiparticle Self-consistent <it>GW</it> |
| title | On the Chemical Origin of the Gap Bowing in (GaAs)<sub>1−<it>x</it> </sub>Ge<sub>2<it>x</it> </sub> Alloys: A Combined DFT–QS<it>GW</it> Study |
| title_full | On the Chemical Origin of the Gap Bowing in (GaAs)<sub>1−<it>x</it> </sub>Ge<sub>2<it>x</it> </sub> Alloys: A Combined DFT–QS<it>GW</it> Study |
| title_fullStr | On the Chemical Origin of the Gap Bowing in (GaAs)<sub>1−<it>x</it> </sub>Ge<sub>2<it>x</it> </sub> Alloys: A Combined DFT–QS<it>GW</it> Study |
| title_full_unstemmed | On the Chemical Origin of the Gap Bowing in (GaAs)<sub>1−<it>x</it> </sub>Ge<sub>2<it>x</it> </sub> Alloys: A Combined DFT–QS<it>GW</it> Study |
| title_short | On the Chemical Origin of the Gap Bowing in (GaAs)<sub>1−<it>x</it> </sub>Ge<sub>2<it>x</it> </sub> Alloys: A Combined DFT–QS<it>GW</it> Study |
| title_sort | on the chemical origin of the gap bowing in gaas sub 1 8722 it x it sub ge sub 2 it x it sub alloys a combined dft 8211 qs it gw it study |
| topic | Photovoltaics III–V IV-doped alloys Bandgap bowing Order–disorder phase transition DFT Quasiparticle Self-consistent <it>GW</it> |
| url | http://dx.doi.org/10.1007/s11671-009-9516-2 |
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