期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1196, 期 -, 页码 169-175出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2019.06.035
关键词
Organic solar cells; Molecular acceptors; Non-covalent interactions; Energy level comparison; Conversion efficiency
资金
- Deanship of Scientific Research at King Khalid University Saudi Arabia [G.R.P-4-40]
A planar small molecule acceptor (IDTT-BO-MN) with 6,12-dihydro-dithieno[2,3-d:2',3'-d']-s-indaceno [1,2-b:5,6-b']dithiophene (IDTT) as a central core, bis(alkoxy)-substituted benzene ring as conformational control moieties and malononitrile as end-capping units was designed and synthesized. Noncovalent interactions successfully controlled the rotation to make planar backbone. When IDTT-BO-MN was paired with cheapest polymer donor (P3HT), it achieved 5.75% power conversion efficiency and 9.06 x 10(-4) cm(2)V-S-1(-1) electron mobility. A detailed quantum chemical analysis was performed to understand the electronic and structural behavior of synthesized acceptor. Non-covalent interactions were also studied through the analysis of partial atomic charges and binding energy between participating atoms. Transition dipole moment was calculated that can be simple descriptor for the short circuit current (J(SC)). Molecular Packing behavior was also examined and intermolecular binding energy was calculated. (C) 2019 Elsevier B.V. All rights reserved.
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