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Charge Localization...
Charge Localization in Acene Crystals from Ab Initio Electronic Structure
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- Ambrosio, Francesco (författare)
- Universita degli Studi di Salerno,University of Salerno,Universita degli Studi della Basilicata,University of Basilicata
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- Wiktor, Julia, 1988 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Landi, Alessandro (författare)
- Universita degli Studi di Salerno,University of Salerno
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- Peluso, Andrea (författare)
- Universita degli Studi di Salerno,University of Salerno
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(creator_code:org_t)
- 2023-03-30
- 2023
- Engelska.
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Ingår i: Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185. ; 14, s. 3343-3351
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https://research.cha... (primary) (free)
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https://research.cha...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The performance of Koopmans-compliant hybrid functionals in reproducing the electronic structure of organic crystals is tested for a series of acene crystals. The calculated band gaps are found to be consistent with those achieved with the GW method at a fraction of the computational cost and in excellent accord with the experimental results at room temperature, when including the thermal renormalization. The energetics of excess holes and electrons reveals a struggle between polaronic localization and band-like delocalization. The consequences of these results on the transport properties of acene crystals are discussed.
Ämnesord
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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