文章基本信息

标题：Electronic and photovoltaic properties of conjugated compounds based on carbazole and phenothiazine candidates for organic solar cell applications
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作者：Zahlou A. ; Sadiki Y. ; Bejjit L. 等
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2014
卷号：5
期号：2
页码：432-439
出版社：University of Mohammed Premier Oujda
摘要：In this work, we presented a theoretical study b y using DFT method on three conjugated compound based on carbazole and phenothiazine prepared by Y. Zho u et al [10] and shown in Figure 1. The HOMO, LUMO, Gap energy, λmax, λemi, Vocof 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 absorption properties on the basis of the DFT quantum chemical calculations. Seco nd, we are interested to elucidate the parameters that influence the photovoltaic efficiency toward better understanding of the structure–property relationships. We think that the presented study of struct ural, electronic and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials
关键词：conjugated molecules; carbazole and phenothiazine; organic solar cells; DFT; low band ;gap; electronic ;properties; Voc (open circuit voltage).