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

Autor(es)

Oliveira, Eliezer Fernando ^[1] ; Lavarda, Francisco Carlos ^{[1, 2]}

Afiliação do(s) autor(es)

^[1] Univ Estadual Paulista, UNESP, POSMAT Programa Posgrad Ciencia & Tecnol Mat, Bauru, SP - Brazil

^[2] Univ Estadual Paulista, UNESP, Fac Ciencias, Dept Fis, BR-17033360 Bauru, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: Materials Chemistry and Physics; v. 148, n. 3, p. 923-932, DEC 15 2014.
• Citações Web of Science: 19

Resumo

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. (AU)

• Processo FAPESP: 12/21983-0 - Estrutura eletrônica de materiais orgânicos para aplicações em camadas ativas de células solares
• Beneficiário: Eliezer Fernando de Oliveira
• Modalidade de apoio: Bolsas no Brasil - Doutorado