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Tight-binding calcu...
Tight-binding calculations of the optical properties of Si nanocrystals in a SiO(2)matrix
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- Nestoklon, Mikhail O. (författare)
- Ioffe Inst, Politekhnicheskaya 26, St Petersburg 194021, Russia.
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- Avdeev, Ivan D. (författare)
- Ioffe Inst, Politekhnicheskaya 26, St Petersburg 194021, Russia.
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- Belolipetskiy, Alexey, V (författare)
- Ioffe Inst, Politekhnicheskaya 26, St Petersburg 194021, Russia.
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- Sychugov, Ilya (författare)
- KTH,Fotonik
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- Pevere, Federico (författare)
- KTH,Material- och nanofysik
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- Linnros, Jan, 1953- (författare)
- KTH,Fotonik
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- Yassievich, Irina N. (författare)
- Ioffe Inst, Politekhnicheskaya 26, St Petersburg 194021, Russia.
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Ioffe Inst, Politekhnicheskaya 26, St Petersburg 194021, Russia Fotonik (creator_code:org_t)
- 2020
- 2020
- Engelska.
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Ingår i: Faraday discussions. - : Royal Society of Chemistry (RSC). - 1359-6640 .- 1364-5498. ; 222:0, s. 258-273
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We develop an empirical tight binding approach for the modeling of the electronic states and optical properties of Si nanocrystals embedded in a SiO(2)matrix. To simulate the wide band gap SiO(2)matrix we use the virtual crystal approximation. The tight-binding parameters of the material with the diamond crystal lattice are fitted to the band structure of beta-cristobalite. This model of the SiO(2)matrix allows us to reproduce the band structure of real Si nanocrystals embedded in a SiO(2)matrix. In this model, we compute the absorption spectra of the system. The calculations are in an excellent agreement with experimental data. We find that an important part of the high-energy absorption is defined by the spatially indirect, but direct ink-space transitions between holes inside the nanocrystal and electrons in the matrix.
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Kemiteknik -- Annan kemiteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Chemical Engineering -- Other Chemical Engineering (hsv//eng)
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