DFT and TD-DFT Studies of D-π-A Organic Dye Molecules with Different Spacers for highly Efficient Reliable Dye Sensitized Solar Cells

IF 2.5 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Nambury Surendra Babu, Maluak Paul Kuot Malang, Ismail Abubakari
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Abstract

This study focuses on six D-π-A systems, utilizing diverse π-spacers as bridges. Comprehensive analysis through Density Functional Theory (DFT) and Time-dependent Functional Theory (TD-DFT) methods at B3LYP using 6-31G (d.p) basis set explores geometrical, electrical, optical, photovoltaic, and absorption properties. EHOMO, ELUMO, and energy gap (Egap), for all of these dyes have been determined and discussed using ground state optimization. TD-DFT calculates optical properties, unveiling enhanced excitation energies and HOMO-LUMO energy levels, indicative of improved electron injection and dye regeneration processes. Examination of energy gap, open-circuit voltage (VOC), free energy change (ΔGinject), light harvesting efficiency (LHE), and absorption spectra reveals D4 dye′s lower Egap and robust absorption in the visible spectrum. Molecular tailoring emerges as a promising technique for optimizing D-π-A sensitizer design, offering potential advancements in DSSCs applications.

Abstract Image

Abstract Image

使用不同间隔物的 D-π-A 有机染料分子的 DFT 和 TD-DFT 研究,用于高效可靠的染料敏化太阳能电池
本研究以六个 D-π-A 系统为重点,利用不同的 π 空间作为桥梁。利用 6-31G (d.p) 基集,通过密度泛函理论 (DFT) 和时间泛函理论 (TD-DFT) 方法,在 B3LYP 下进行了全面分析,探讨了其几何、电学、光学、光电和吸收特性。通过基态优化,确定并讨论了所有这些染料的 EHOMO、ELUMO 和能隙 (Egap)。TD-DFT 计算了光学特性,揭示了增强的激发能量和 HOMO-LUMO 能级,表明电子注入和染料再生过程得到了改善。对能隙、开路电压 (VOC)、自由能变化 (ΔGinject)、光收集效率 (LHE) 和吸收光谱的研究表明,D4 染料的 Egap 更低,在可见光谱中的吸收能力更强。分子裁剪是优化 D-π-A 增感剂设计的一种有前途的技术,有望推动 DSSC 的应用。
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来源期刊
ChemistryOpen
ChemistryOpen CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
4.80
自引率
4.30%
发文量
143
审稿时长
1 months
期刊介绍: ChemistryOpen is a multidisciplinary, gold-road open-access, international forum for the publication of outstanding Reviews, Full Papers, and Communications from all areas of chemistry and related fields. It is co-owned by 16 continental European Chemical Societies, who have banded together in the alliance called ChemPubSoc Europe for the purpose of publishing high-quality journals in the field of chemistry and its border disciplines. As some of the governments of the countries represented in ChemPubSoc Europe have strongly recommended that the research conducted with their funding is freely accessible for all readers (Open Access), ChemPubSoc Europe was concerned that no journal for which the ethical standards were monitored by a chemical society was available for such papers. ChemistryOpen fills this gap.
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