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Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells
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Kuzmich, Alina, Padula, Daniele, Ma, Haibo and Troisi, Alessandro (2017) Trends in the electronic and geometric structure of non-fullerene based acceptors for organic solar cells. Energy & Environmental Science, 10 (2). 395-401 . doi:10.1039/C6EE03654F ISSN 1754-5692.
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Official URL: http://dx.doi.org/10.1039/C6EE03654F
Abstract
We constructed a database of 80 high performing non-fullerene electron acceptors and studied the common electronic and geometric properties in search of unifying design rules. We discovered that, without exception, all high performing materials are characterized by very low gap between LUMO and LUMO+1 orbitals, a feature that is consistent with microscopic models and seems to be true for all classes of compounds considered. We also confirmed that non-planarity of the acceptor is beneficial but not for all classes of acceptors. We suggested that by building similar databases and keeping it up to date it will be possible to identify statistically meaningful structure-property relations.
Item Type: | Journal Article | ||||||||||
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Subjects: | T Technology > TK Electrical engineering. Electronics Nuclear engineering | ||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||||
Library of Congress Subject Headings (LCSH): | Solar cells, Fullerenes | ||||||||||
Journal or Publication Title: | Energy & Environmental Science | ||||||||||
Publisher: | Royal Society of Chemistry | ||||||||||
ISSN: | 1754-5692 | ||||||||||
Official Date: | 1 February 2017 | ||||||||||
Dates: |
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Volume: | 10 | ||||||||||
Number: | 2 | ||||||||||
Page Range: | 395-401 | ||||||||||
DOI: | 10.1039/C6EE03654F | ||||||||||
Status: | Peer Reviewed | ||||||||||
Publication Status: | Published | ||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||
Date of first compliant deposit: | 18 January 2017 | ||||||||||
Date of first compliant Open Access: | 17 January 2018 | ||||||||||
Funder: | Engineering and Physical Sciences Research Council (EPSRC), European Research Council (ERC), University of Warwick Institute of Advanced Study Scholarship, China Scholarship Council (CSC) | ||||||||||
Grant number: | EP/N021754/1 (EPSRC), Grant No. 615834 (ERC) |
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