Computational modeling of isoindigo-based polymers used in organic solar cells

Paolo Salvatori, Edoardo Mosconi, Ergang Wang, Mats Andersson, Michele Muccini, Filippo de Angelis

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)


We report a computational modeling investigation, based on DFT and TDDFT calculations, on the structural, electronic, and optical properties of three prototypical donor-acceptor polymers based on the isoindigo unit acceptor moiety, namely, PTI-1, PBDT-I, and PBDT-TIT, in order to calibrate a computational protocol to screen new candidate polymers and to get a better understanding of the properties of the investigated series. Starting from the monomeric units and by using a growing-up approach, we were able to reproduce the experimental electrochemical and optical properties and to estimate the effective conjugation length of these polymers. This study can support the choice of suitable donor and acceptor building blocks and provides the computational framework for an in silico screening of new target photoactive polymeric systems.

Original languageEnglish
Pages (from-to)17940-17954
Number of pages15
JournalJournal of Physical Chemistry C
Issue number35
Publication statusPublished - 5 Sept 2013
Externally publishedYes


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