A Computational Study on the Impact of Anchoring Groups on the Optical and Electronic Properties of Triphenylamine-Based Dyes for Dye-Sensitized Solar Cell Applications

Geradius Deogratias, Grace A. Kinunda
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Abstract

Anchoring groups are crucial for enhancing the performance of dye-sensitized solar cells (DSSCs). For instance, cyanoacrylic acid serves as the primary anchoring group in DSSC due to its crucial elements required for effective electron transport. However, it suffers from degradation. To address this limitation, this study proposes alternative cyano-based anchoring groups for sensitizers. Density functional theory (DFT) and time-dependent DFT were used to investigate the optical and electronic properties of the dyes. The studied dyes (excluding the dye containing OH group) displayed three absorption bands within the visible and NIR regions. Low-energy peaks ranged from 498 to 576 nm, corresponding to excitation from ground state to first excited state. Moderate intensity bands appeared at 376 to 418 nm, with the highest energy bands falling within 351 to 384 nm. Ground state oxidation potential values for the dyes were lower than the redox potential of the iodide/triiodide pair. Similarly, excited state oxidation potential values were higher than or equal to the conduction band of TiO2, except for NO2 and CHO containing dyes. Ionization potential values ranged from 6.24 eV to 6.40 eV, while electron affinity values were within 1.21 eV to 2.74 eV. Chemical potential values ranged from 3.75 to 4.57 eV, and chemical hardness of the dyes fell between 1.83 to 2.54 eV. The proposed cyano-based anchoring groups show promising potential for enhancing DSSC performance.
锚定基团对染料敏化太阳能电池中三苯胺基染料光学和电子性能影响的计算研究
锚定基团是提高染料敏化太阳能电池(DSSCs)性能的关键。例如,氰丙烯酸作为DSSC中的主要锚定基团,因为它具有有效电子传递所需的关键元素。然而,它遭受退化。为了解决这一限制,本研究提出了敏化剂的替代氰基锚定基团。利用密度泛函理论(DFT)和时变DFT分析了染料的光学和电子性质。所研究的染料(不包括含OH基团的染料)在可见光和近红外区显示出三条吸收带。低能峰范围为498 ~ 576 nm,对应于从基态到第一激发态的激发。376 ~ 418 nm处出现中等强度波段,351 ~ 384 nm处出现最高能带。染料的基态氧化电位值低于碘化物/三碘化物对的氧化还原电位。同样,除了含有NO2和CHO的染料外,激发态氧化电位值均高于或等于TiO2的导带。电离势值在6.24 ~ 6.40 eV之间,电子亲和值在1.21 ~ 2.74 eV之间。化学势值在3.75 ~ 4.57 eV之间,化学硬度在1.83 ~ 2.54 eV之间。所提出的氰基锚定基团在提高DSSC性能方面显示出良好的潜力。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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