Molecular design of new P3HT derivatives: Adjusting electronic energy levels for blends with PCBM


Autoria(s): Oliveira, Eliezer Fernando; Lavarda, Francisco Carlos
Contribuinte(s)

Universidade Estadual Paulista (UNESP)

Data(s)

18/03/2015

18/03/2015

15/12/2014

Resumo

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Processo FAPESP: 12/21983-0

An intensive search is underway for new materials to make more efficient organic solar cells through improvements in thin film morphology, transport properties, and adjustments to the energy of frontier electronic levels. The use of chemical modifications capable of modifying the electronic properties of materials already known is an interesting approach, as it can, in principle, provide a more adequate adjustment of the frontier electronic levels while preserving properties such as solubility. Based on this idea, we performed a theoretical study of poly(3-hexylthiophene) (P3HT) and 13 new derivatives obtained by substitution with electron acceptor and donor groups, in order to understand how the energy levels of the frontier orbitals are modified. The results show that it is possible to deduce the modification of the electronic levels in accordance with the substituent's acceptor/donor character. We also evaluated how the substituents influence the open circuit voltage and the exciton binding energy. (C) 2014 Elsevier B.V. All rights reserved.

Formato

923-932

Identificador

http://dx.doi.org/10.1016/j.matchemphys.2014.09.002

Materials Chemistry And Physics. Lausanne: Elsevier Science Sa, v. 148, n. 3, p. 923-932, 2014.

0254-0584

http://hdl.handle.net/11449/116652

10.1016/j.matchemphys.2014.09.002

WOS:000344429700063

Idioma(s)

eng

Publicador

Elsevier B.V.

Relação

Materials Chemistry And Physics

Direitos

closedAccess

Palavras-Chave #Electronic materials #Organic compounds #Polymers #Computer modelling and simulation #Electronic structure
Tipo

info:eu-repo/semantics/article