Computational modeling of isoindigo-based polymers used in organic solar cells
Journal article, 2013

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. © 2013 American Chemical Society.


P. Salvatori

University of Perugia

Consiglo Nazionale Delle Richerche

E. Mosconi

Consiglo Nazionale Delle Richerche

Ergang Wang

Chalmers, Chemical and Biological Engineering, Polymer Technology

Mats Andersson

Chalmers, Chemical and Biological Engineering, Polymer Technology

Michele Muccini

Istituto Per Lo Studio Dei Materiali Nanostrutturati, Rome

F. De Angelis

Consiglo Nazionale Delle Richerche

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 117 35 17940-17954

SUstainable Novel FLexible Organic Watts Efficiently Reliable (SUNFLOWER)

European Commission (FP7), 2011-10-01 -- 2016-03-31.

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)


Materials Science

Subject Categories

Materials Engineering

Computer and Information Science

Physical Sciences

Chemical Engineering

Chemical Sciences



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9/6/2018 1