Computational modeling of isoindigo-based polymers used in organic solar cells
Artikel i vetenskaplig tidskrift, 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.

Författare

P. Salvatori

Universita degli Studi di Perugia

Consiglio Nazionale delle Ricerche

E. Mosconi

Consiglio Nazionale delle Ricerche

Ergang Wang

Chalmers, Kemi- och bioteknik, Polymerteknologi

Mats Andersson

Chalmers, Kemi- och bioteknik, Polymerteknologi

Michele Muccini

Istituto Per Lo Studio Dei Materiali Nanostrutturati, Rome

F. De Angelis

Consiglio Nazionale delle Ricerche

Journal of Physical Chemistry C

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

Vol. 117 17940-17954

Styrkeområden

Nanovetenskap och nanoteknik

Energi

Materialvetenskap

Ämneskategorier

Materialteknik

Data- och informationsvetenskap

Fysik

Kemiteknik

Kemi

DOI

10.1021/jp404123x