DFT theoretical investigations of π-conjugated molecules based on thienopyrazine and different acceptor moieties for organic photovoltaic cells

In this work, theoretical study by using the DFT method on eleven conjugated compounds based on thienopyrazine is reported. Different electron side groups were introduced to investigate their effects on the electronic structure; The HOMO, LUMO and Gap energy of these compounds have been calculated a...

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Detalhes bibliográficos

Principais autores:	Mohammed Bourass, Adil Touimi Benjelloun, Mohamed Hamidi, Mohammed Benzakour, Mohammed Mcharfi, Mohcine Sfaira, Françoise Serein-Spirau, Jean-Pierre Lère-Porte, Jean-Marc Sotiropoulos, Si Mohamed Bouzzine, Mohammed Bouachrine
Formato:	Artigo
Idioma:	Inglês
Publicado em:	Springer 2016-09-01
coleção:	Journal of Saudi Chemical Society
Assuntos:	π-Conjugated molecules Thienopyrazine Organic solar cells DFT Low band-gap Electronic properties Voc (open circuit voltage)
Acesso em linha:	http://www.sciencedirect.com/science/article/pii/S1319610313000069
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