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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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
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:	Date Event 1 February 2017 Published 17 January 2017 Available 17 January 2017 Accepted 16 December 2016 Submitted
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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