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

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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Abstract

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.