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<p>This study explores enhancing organic solar cells (OSCs) by adding π-spacers to a novel non-fullerene acceptor (DC-IDT2Tz, A-π–D–π-A framework). Five derivatives (<b>M1–M5</b>) were designed and analyzed using DFT/TD-DFT at B3LYP/6-31G (d, p) level. The geometries were optimized in the gas phase, while the absorption spectra and excited-state properties were calculated using the CPCM solvation model in chloroform. All modified molecules showed improved optoelectronic properties, leading to reduced energy loss, with <b>M2</b> and <b>M4</b> exhibiting greater planarity, and <b>M2</b> achieving the highest λ<sub>max</sub> (841.53&#xa0;nm). Reduced density gradient (RDG)/non-covalent interaction (NCI) analyses confirmed stability and favorable interactions. In contrast, the transition density matrix (TDM), electron/hole overlap, and charge density difference (CDD) indicated efficient charge transfer, especially in <b>M1</b>, <b>M2</b>, and <b>M4</b>. <b>M1</b> and <b>M2</b> showed low reorganization energies and enhanced charge mobility. Photovoltaic simulations revealed <b>M2</b> had the highest open circuit voltage (V<sub>OC</sub>) (2.1067&#xa0;V), fill factor (0.9344), light harvesting efficiency (0.9974), E<sub>loss</sub> (0.0162&#xa0;eV), and predicted J<sub>sc</sub>, suggesting superior PCE and reduced energy loss. <b>M2:PTB7-Th</b> complex studies confirmed effective interfacial charge separation. Overall, <b>M1–M5</b>, especially <b>M2</b>, are promising candidates for high-performance, eco-friendly OSCs.</p> Graphical Abstract <p></p>

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Computational insights into π-spacer integration for reduced energy loss in symmetric A-π-D-π-A NF-OSCs

  • 期刊论文

  • 发表日期：

    2025年11月19日

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  • Muneeba Liaquat,
  • Riaz Hussain,
  • Muhammad Durair Sajjad Haider,
  • Javeria Saeed,
  • Ajaz Hussain,
  • Khurshid Ayub,
  • Saleh S. Alarfaji

摘要

This study explores enhancing organic solar cells (OSCs) by adding π-spacers to a novel non-fullerene acceptor (DC-IDT2Tz, A-π–D–π-A framework). Five derivatives (M1–M5) were designed and analyzed using DFT/TD-DFT at B3LYP/6-31G (d, p) level. The geometries were optimized in the gas phase, while the absorption spectra and excited-state properties were calculated using the CPCM solvation model in chloroform. All modified molecules showed improved optoelectronic properties, leading to reduced energy loss, with M2 and M4 exhibiting greater planarity, and M2 achieving the highest λmax (841.53 nm). Reduced density gradient (RDG)/non-covalent interaction (NCI) analyses confirmed stability and favorable interactions. In contrast, the transition density matrix (TDM), electron/hole overlap, and charge density difference (CDD) indicated efficient charge transfer, especially in M1, M2, and M4. M1 and M2 showed low reorganization energies and enhanced charge mobility. Photovoltaic simulations revealed M2 had the highest open circuit voltage (VOC) (2.1067 V), fill factor (0.9344), light harvesting efficiency (0.9974), Eloss (0.0162 eV), and predicted Jsc, suggesting superior PCE and reduced energy loss. M2:PTB7-Th complex studies confirmed effective interfacial charge separation. Overall, M1–M5, especially M2, are promising candidates for high-performance, eco-friendly OSCs.

Graphical Abstract