Improving Small-Molecules Based OSCs Performance Through Molecular Optimization: A Computational DFT Analysis

doi:10.1007/s10895-025-04446-0

2025-07-07

PRE

Sania Ismaeel

Shamsa Bibi *

Saba Jamil

Muhammad Rizwan Yaseen

DOI：10.1007/s10895-025-04446-0

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摘要

En 中文

有机太阳能电池（OSCs）因其低成本生产和柔性应用潜力而受到广泛关注。本研究聚焦于通过计算设计及优化给体分子来提升OSCs效率。我们通过改变中心核的数量，并使用不同取代基修饰侧链，战略性地设计了苯并二噻吩（BDT）和噻吩并[3,2-b]噻吩（TT）衍生物（M1至M7），从而精细调控其电子性质并增强光伏性能。这种取代基修饰促进了更有序的π-π堆积，改善了空穴传输特性。在设计的分子M1-M7中引入扭曲骨架结构，并通过改变不同的侧链和取代基，有助于抑制分子聚集。硒酚基（M6）侧链的应用相比噻吩基侧链（M1–M5）增强了分子间相互作用。噻吩基取代分子表现出更高的HOMO能级。这一较高能级提供了更大的HOMO偏移，有利于高效激子解离而不增加能量损失，这对实现高开路电压（Voc，1.10–1.41 V）有利。在衍生物中，M6在625 nm处具有最高的吸收峰值，归因于其硒酚基侧链。最大吸收波长的顺序为M6 > M1 > M7 > M3 > M4 > M5 > M2 > R。优化的形貌和改善的电荷传输特性导致更高的填充因子（84–91%）和短路电流密度（24.85 mA cm−2），从而提升了PCE。分子工程策略，如引入扭曲骨架、优化分子间相互作用及选择适当侧链，对于设计ASM-OSCs用小分子给体至关重要。这些方法共同实现了适宜的吸收、更高的效率，并最终获得更优的器件性能指标。

Keyword:

Selenophenyl

OSCs

DFT

Electron withdrawing groups

Optoelectronic properties

期刊

Journal of Fluorescence

IF:

3.1

论文数:

934

被引数:

7.0K

机构

University of Agriculture

学者数:

625

论文数: 323

被引数: 216

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