DFT and TDDFT investigations of photovoltaic properties of triphenylamine based dyes: Impact of π-spacer tuning for DSSC with iodine and copper based redox shuttle
Sumit Sahil Malhotra , Anitam Yadav , Mukhtar Ahmed , Abdullah Saad Alsubaie , Manoj Kumar Gupta , Azaj Ansari
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引用次数: 0
Abstract
A series of dyes with a donor-π-acceptor (D-π-A) framework based on triphenylamine (TPA) were theoretically designed to enhance the photovoltaic performance of dye-sensitized solar cells (DSSCs). Based on an experimentally reported TPA dye containing a benzo[c][1,2,5] thiadiazole(Dye1) π-spacer, five new dyes were modelled by including benzo[c]thiophene(Dye2), 4,4′-bibenzo[c]thiophene(Dye3), 2H-benzo[d][1,2,3]triazole(Dye4), 2H,2′H-4,4′-bibenzo[d][1,2,3]triazole(Dye5), and 4-(benzo[c]thiophen-4-yl)-2H-benzo[d][1,2,3]triazole(Dye6) as π-spacers. Density Functional Theory and Time-Dependent Density Functional Theory were employed to study their electronic structures, charge transfer properties, and photovoltaic performance. All dyes showed negative Gibbs free energy for electron injection into TiO2, signifying favourable charge transfer. The dye2 with benzo[c]thiophene spacer exhibited the highest open-circuit voltage, while those with dye5 and dye6 showed faster regeneration, particularly with copper-based redox shuttles. These candidates demonstrated high light-harvesting efficiency and ideal energy alignment, indicating their potential for high-efficiency DSSCs. These findings show that the π-spacer tuning is an effective strategy for optimizing dye performance in DSSCs.
期刊介绍:
Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.