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Electronic structur...
Electronic structure modification of Si nanocrystals with F(4)-TCNQ
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- Carvahlo, A. (författare)
- Department of Physics, I3N, University of Aveiro, Campus Santiago
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- Coutinho, J. (författare)
- Department of Physics, I3N, University of Aveiro, Campus Santiago
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- Barroso, M. (författare)
- Department of Physics, I3N, University of Aveiro, Campus Santiago
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- Silva, E.L. (författare)
- Department of Physics, CEMDRX and CFC, Faculty of Science and Technology, University of Coimbra
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- Öberg, Sven (författare)
- Luleå tekniska universitet,Matematiska vetenskaper
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- Rayson, Mark (författare)
- Luleå tekniska universitet,Matematiska vetenskaper
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- Briddon, P.R. (författare)
- Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne
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(creator_code:org_t)
- 2011
- 2011
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 84:12
- 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 use first-principles models to demonstrate how an organic oxidizing agent F(4)-TCNQ (7,7,8,8-tetracyano-2,3,5,6-tetrafluoroquinodimethane) modifies the electronic structure of silicon nanocrystals, suggesting it may enhance p-type carrier density and mobility. The proximity of the lowest unoccupied level of F(4)-TCNQ to the highest occupied level of the Si nanocrystals leads to the formation of an empty hybrid state overlapping both the nanocrystal and molecule, reducing the excitation energy to similar to 0.8-1 eV in vacuum. Hence, it is suggested that F(4)-TCNQ can serve both as a surface oxidant and as a mediator for hole hopping between adjacent nanocrystals in p-type doped silicon nanocrystal networks
Ämnesord
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Nyckelord
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
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