基于寡噻吩的供体分子的计算建模,提升有机太阳能电池的光电属性

IF 1.6 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Adeel Mubarik, Faiza Shafiq, Ammasi Arunkumar, Xue-Hai Ju
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引用次数: 0

摘要

讨论了通过在文献分子(TZR)的末端位置进行受体修饰而设计的七种低聚噻吩基供体分子(TZ1-TZ7)的计算建模,以用于有机太阳能电池(OSC)。采用 B3LYP/def2svp 水平进行了 DFT 模拟,以研究 TZ1-TZ7 的光电和光伏特性。此外,还研究了 TZ1-TZ7 和 TZR 的开路电压 (VOC)、激发能 (Ex)、偶极矩 (μ)、状态密度 (DOS)、吸收最大值 (λmax)、过渡密度矩阵 (TDM)、结合能 (Eb) 和前沿分子轨道 (FMOs) 等高效小型供体分子的一系列重要方面。DOS 和 FMOs 分析表明,TZ1-TZ7 分子的能隙(Eg)和有效电荷转移(CT)减小。利用 TD-DFT 对吸收光谱进行了研究。由于较小的 Eg、Eb、Ex 和较高的λmax、μ,TZ1-TZ7 分子表现出显著的光电特性。通过计算 TZ1-TZ7 的 VOC(0.969-1.189)和填充因子(0.886-0.897),功率转换效率(PCE)提高了 14.05% 至 17.60%。强烈建议使用所有化合物来制造具有优异光伏特性的高效 OSC。目前的研究工作是向环境友好型有机光伏技术迈出的一步,并将为未来的结构工程研究铺平道路,从而实现 OSCs 的高效材料设计。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Computational modeling of oligothiophenes-based donor molecules to boost optoelectronic attributes of organic solar cells

Computational modeling of oligothiophenes-based donor molecules to boost optoelectronic attributes of organic solar cells

Computational modeling of oligothiophenes-based donor molecules to boost optoelectronic attributes of organic solar cells

The computational modeling of seven oligothiophene-based donor molecules (TZ1–TZ7) designed by acceptor modification at the terminal position of the literature molecule (TZR) were discussed for organic solar cells (OSCs). DFT simulations using B3LYP/def2svp levels were performed to study the optoelectronic, and PV properties of TZ1–TZ7. A range of essential aspects for efficient small donor molecules like open circuit voltages (VOC), excitation energy (Ex), dipole moment (μ), density of state (DOS), absorption maxima (λmax), transition density matrix (TDM), binding energy (Eb), and frontier molecular orbitals (FMOs) of TZ1–TZ7 and TZR have also been investigated. DOS and FMOs analysis revealed a reduced energy gap (Eg) and effective charge transfer (CT) in the TZ1–TZ7 molecules. The absorption spectra were examined using TD-DFT. Due to smaller Eg, Eb, Ex, and higher λmax, μ, the TZ1–TZ7 molecules exhibit remarkable optoelectronic properties. The computed VOC (0.969–1.189) and fill factor (0.886–0.897) for TZ1–TZ7 lead to improved power conversion efficiency (PCE) ranging from 14.05% to 17.60%. All compounds are strongly recommended for fabricating efficient OSCs with excellent PV properties. The current work is a step towards environmentally friendly organic PV and will pave the way for future structural engineering research for the efficient material design of OSCs.

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来源期刊
CiteScore
3.40
自引率
11.10%
发文量
216
审稿时长
7.5 months
期刊介绍: The Journal of the Chinese Chemical Society was founded by The Chemical Society Located in Taipei in 1954, and is the oldest general chemistry journal in Taiwan. It is strictly peer-reviewed and welcomes review articles, full papers, notes and communications written in English. The scope of the Journal of the Chinese Chemical Society covers all major areas of chemistry: organic chemistry, inorganic chemistry, analytical chemistry, biochemistry, physical chemistry, and materials science.
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