Theoretical study on the efficiency of new organic dyes based on (E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole as dye-sensitized solar cell sensitizers

Mohammed Ouachekradi, Mohammed Elkabous, Yasser Karzazi
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Abstract

Dye-sensitized solar cells (DSSCs) have gained critical importance as a leading emerging photovoltaic technology for low-cost power generation due to their simple production, light weight, applicability to the development of flexible photovoltaic devices, and use of abundant and inexpensive materials, including advantageous metal-free organic dyes. In this context, as a continuation of our work on DSSCs, a theoretical examination using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) was conducted to evaluate the photovoltaic performance of eight new organic dyes. Each dye contains an electron donor group ((E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole), an electron acceptor group (cyanoacrylic acid (CCA)), and four auxiliary donor/acceptor groups, i.e., 3,4-ethylenedioxythiophene (EDOT), furan/benzothiadiazole (BTZ), diketopyrrolopyrrole (DPP) linked to π-conjugated bridges such as styrene or thiophene. We calculated several parameters for each dye, including EHOMO, ELUMO, Egap, λmax, Eex, pen-circuit photovoltage (VOC), light harvesting efficiency (LHE), regeneration driving force (ΔGreg), electron injection driving force (ΔGinject), and excitation lifetime (τ) to determine the photovoltaic efficiency of each dye. The results showed that the new dyes exhibited good performance and remarkable energy-conversion efficiencies. Additionally, all investigated dyes posed as promising candidates for the generation of effective DSSC sensitizers, particularly M6, which contained a styrene-linked EDOT auxiliary donor group.
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基于 (E)-2-(2-(噻吩-3-基)乙烯基)-1,1′-联吡咯的新型有机染料作为染料敏化太阳能电池敏化剂的效率理论研究
染料敏化太阳能电池(DSSC)因其生产简单、重量轻、适用于柔性光伏设备的开发,以及使用丰富而廉价的材料(包括具有优势的无金属有机染料),作为一种用于低成本发电的领先新兴光伏技术,其重要性日益凸显。在此背景下,作为 DSSC 研究工作的延续,我们利用密度泛函理论(DFT)和时变密度泛函理论(TD-DFT)进行了理论研究,以评估八种新型有机染料的光伏性能。每种染料都含有一个电子供体基团((E)-2-(2-(噻吩-3-基)乙烯基)-1,1′-联吡咯)、一个电子受体基团(氰基丙烯酸(CCA))和四个辅助供体/受体基团,即3,4-亚乙二氧基噻吩(EDOT)、呋喃/苯并噻二唑(BTZ)、与苯乙烯或噻吩等 π 共轭桥相连的二酮吡咯(DPP)。我们计算了每种染料的几个参数,包括 EHOMO、ELUMO、Egap、λmax、Eex、笔型电路光电压(VOC)、光收集效率(LHE)、再生驱动力(ΔGreg)、电子注入驱动力(ΔGinject)和激发寿命(τ),以确定每种染料的光电效率。结果表明,新染料具有良好的性能和显著的能量转换效率。此外,所有研究的染料都有望成为有效的 DSSC 增感剂,尤其是含有苯乙烯连接 EDOT 辅助供体基团的 M6。
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