期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2018
卷号：9
期号：4
页码：1200-1211
DOI：10.26872/jmes.2017.9.4.132
出版社：University of Mohammed Premier Oujda
摘要：In this paper, a theoretical study has been conducted using the Density FunctionalTheory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) methods ona series of ten organic donor-π-acceptor dyes, their π-conjugated bridge is based on thethiophene and benzene, the thieno[2,3-b]indole was used as an electron donor and theacid 2-cyanoacrylic was used as an electron acceptor group. The properties of all dyes,including frontier molecular orbitals (HOMO and LUMO), gap energy (EHOMOELUMO),intramolecular charge transfer, absorption and emission spectra and opencircuitvoltage (Voc) are investigated theoretically to confirm which dyes can producegreat performance for dye-sensitized solar cell.The results of these investigationsindicate how the electronic, optical and photovoltaic properties can greatly improve byincreasing of the number of the thiophene and benzene on the bridge of dyes, leadingus to suggest them as a good candidates for dye-sensitized solar cell.
