期刊
JOURNAL OF SAUDI CHEMICAL SOCIETY
卷 20, 期 -, 页码 S415-S425出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.jscs.2013.01.003
关键词
pi-Conjugated molecules; Thienopyrazine; Organic solar cells; DFT; Low band-gap; Electronic properties; V-oc (open circuit voltage)
资金
- project Volubilis AI [MA/11/248]
- CNRST/CNRS cooperation [10/09]
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 and reported in this paper. A systematic theoretical study of such compound has not been reported as we know. Thus, our aim is first, to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations. Second, we are interested to elucidate the parameters that influence the photovoltaic efficiency toward better understanding of the structure-property relationships. The study of structural, electronic and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials. (C) 2013 Production and hosting by Elsevier B.V.
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