标题：Theoretical investigation of electronic, optical and photovoltaic properties of alkylamine-based organic dyes as sensitizers for application in DSSCs,
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：3
页码：841-853
DOI：10.26872/jmes.2018.9.3.93
出版社：University of Mohammed Premier Oujda
摘要：In the present work, eighteen organic sensitizers with Donor-π-Acceptor structurecomprising a dialkylamine as electron donor was designed and studied. All dyes have acyanoacrylic acid group as an electron acceptor and anchoring group to the TiO2 electrode,while the π-linker was the thiophene group or benzene group. The effects of an elongationof the π bridge by the introduction of the anthracene on the performance of dye-sensitizedsolar cells (DSSCs) were reviewed. A particular interest is conferred to the impact of thelength of the alkyl chain of the dialkylamine on the properties of the dyes. The impact of thenature of the junction of the anthracene the side of the donor and the side of the acceptor onthe photovoltaic performances of the DSSC is analyzed and illustrated. Density FunctionalTheory (DFT) and Time Dependent-Density Functional Theory (TD-DFT) computationshave been used to understand the structural, molecular, electronic and photophysicalparameters of the dyes designed. This study conclude that the length of the alkyl chain ofthe dialkylamine has no effect on the values of EHOMO, ELUMO, Eg and λmax of the studieddyes. The results obtained showed that the introduction of anthracene into the π bridge ofthe dyes leads to a good performance. The best performing dyes are those in which theanthracene is triply or double bonded to the donor group and simply linked to the thiopheneor to the benzene.
