NDLI: Modifying electronic properties of ICBA through chemical substitutions for solar cell applications

Content Provider	Springer Nature Link
Author	Oliveira, Eliezer Fernando Silva, Lucas Castori Lavarda, Francisco Carlos
Copyright Year	2017
Abstract	Fullerene derivatives are the most widely used type of acceptor material in the organic solar cells (OSCs) active layers, but there are still some problems to be overcome, such as increased solubility and adjustment of the frontier electronic levels for a better combination with the donor materials in the active layer. Chemical modification of the materials already employed in active layers is an interesting way to vary the electronic properties in order to find new materials, because it is possible, in principle, to tune the intrinsic properties of the material aiming to improve the solar cell efficiency. Thus, we studied theoretically the effect caused by chemical substitutions on the electronic properties of the ICBA, one of the fullerene derivatives employed in OSCs. Geometry optimizations and electronic structure data were obtained by DFT/PBE/6-311G(d,p) calculations for 13 ICBA derivatives. We show that by chemical substitutions of ICBA, it is possible to modify the energies of the frontier electronic levels, increase the solubility, and find new derivatives that show improvements in open circuit voltage and morphology of the active layer, potentially bringing better efficiency for OSCs.
Starting Page	1133
Ending Page	1140
Page Count	8
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	28
Issue Number	4
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2017-02-10
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Computational modeling Engineering of electronic properties Chemical modifications ICBA Organic solar cells Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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