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

被引：2

作者：

Shafiq, Iqra ^{[1
]}

Fatima, Noor ^{[1
]}

Arshad, Muhammad ^{[2
]}

Tariq, Ayesha ^{[1
]}

Amir, Laiba ^{[1
]}

Bullo, Saifullah ^{[3
]}

Alrashidi, Khalid Abdullah ^{[4
]}

机构：

[1] Khwaja Fareed Univ Engn & Informat Technol, Inst Chem, Rahim Yar Khan 64200, Pakistan

[2] Northern Alberta Inst Technol, Ind Solut, Edmonton, AB, Canada

[3] Begum Nusrat Bhutto Women Univ, Dept Human & Rehabil Sci, Sukkur, Sindh, Pakistan

[4] King Saud Univ, Coll Sci, Dept Chem, Riyadh 11451, Saudi Arabia

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2025年 / 1248卷

关键词：

Dihydropyridine; Organic chromophore; Indene based acceptor; Global reactivity parameters; TD-DFT; NON-FULLERENE ACCEPTORS; EXCITON BINDING-ENERGY; ORGANIC SOLAR-CELLS; DONOR MATERIALS; ELECTRONEGATIVITY; STABILITY;

D O I：

10.1016/j.comptc.2025.115218

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 (Voc) of all studied molecules was computed using donor polymer PBDB-T. Among all, ITPD4 possesses the smallest band gap (2.481 eV), red-shifted lambda max (644.974 nm) and lowest Voc(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.

引用

页数：11

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