探讨端封受体修饰对1,4-二氢吡啶基功能化材料光伏性能的影响：DFT/TD-DFT研究

IF 3 3区化学 Q3 CHEMISTRY, PHYSICAL

Computational and Theoretical Chemistry Pub Date : 2025-04-02 DOI:10.1016/j.comptc.2025.115218

Iqra Shafiq , Noor Fatima , Muhammad Arshad , Ayesha Tariq , Laiba Amir , Saifullah Bullo , Khalid Abdullah Alrashidi

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引用次数: 0

摘要

通过修饰末端的端帽受体单元，设计了一系列以1,4-二氢吡啶为核心的有机太阳能电池（OSC）发色团（ITPD1-ITPD6）。在M06/6-311G（d,p）功能上进行了量子化学研究，以收集有关其电子，结构，化学和光子特性的重要见解。结果表明，与ITPR （2.827 eV和561.47 nm）相比，所有设计的分子都具有较低的带隙（2.481 ~ 2.765 eV），红移光谱（574.92 ~ 644.97 nm），这是由于受体基团的扩展共轭和强吸电子性质。用给体聚合物PBDB-T计算了所有研究分子的开路电压（Voc）。其中，ITPD4具有最小的带隙（2.481 eV）、最小的红移λmax （644.974 nm）和最小的Voc （1.425 V）值，这是由于引入了高电负性的-NO2单元。因此，所有这些见解揭示了设计分子用于光伏应用的潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Exploring the influence of end capped acceptor modification on photovoltaic properties of 1,4-dihydropyridine based functionalized materials: DFT/TD-DFT study

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Exploring the influence of end capped acceptor modification on photovoltaic properties of 1,4-dihydropyridine based functionalized materials: DFT/TD-DFT study

A series of organic chromophores (ITPD1–ITPD6) via 1,4-dihydropyridine core was designed for organic solar cells (OSC) by modifying the terminal end-capped acceptor units. Quantum chemical investigations were conducted at the M06/6-311G(d,p) functional to collect significant insights about their electronic, structural, chemical, and photonic properties. These findings disclosed that all designed molecules exhibited lower band gaps (2.481–2.765 eV), with redshift spectra (574.92–644.97 nm) as compared to ITPR (2.827 eV and 561.47 nm) due to the extended conjugation and strong electron-withdrawing nature of acceptor groups. The open circuit voltage (V_oc) of all studied molecules was computed using donor polymer PBDB-T. Among all, ITPD4 possesses the smallest band gap (2.481 eV), red-shifted λ_max (644.974 nm) and lowest V_oc (1.425 V) value due to the incorporation of highly electronegative –NO₂ unit. Hence, all these insights uncover the potential of designed molecules for photovoltaic applications.

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来源期刊

Computational and Theoretical Chemistry CHEMISTRY, PHYSICAL-

CiteScore

4.20

自引率

10.70%

发文量

331

审稿时长

31 days

期刊介绍： Computational and Theoretical Chemistry publishes high quality, original reports of significance in computational and theoretical chemistry including those that deal with problems of structure, properties, energetics, weak interactions, reaction mechanisms, catalysis, and reaction rates involving atoms, molecules, clusters, surfaces, and bulk matter.