Design and evaluation of phthalocyanine-functionalized triselenasumanene molecules as multifunctional hole transport materials in perovskite and donor materials in organic solar cells: A DFT study

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2025-10-12 DOI:10.1016/j.rinp.2025.108483

Vahdat Rafee , Khadijeh Didehban , Narjes Ajdadi

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Abstract

This study aims to design and introduce multifunctional organic molecules based on Triselenasumanene (TRSS) functionalized with one to three organic Phthalocyanine units (Tr-Ph1 to Tr-Ph3) for potential use as donors in organic solar cells (OSCs) and hole transport materials (HTMs) in both OSCs and perovskite solar cells (PSCs). Using DFT and TD-DFT methods with the B3LYP functional and 6-31G(d,p) basis set, the structures were optimized and analyzed.

The results showed that increasing the number of Phthalocyanine units significantly reduces the energy gap (from 4.29 eV for TRSS to 1.97 eV for Tr-Ph3), induces a strong red shift in maximum absorption wavelength, enhances absorption intensity (over threefold), increases dipole moment, decreases the first excitation energy (nearly half), doubles the light-harvesting efficiency (LHE), reduces binding energy, and nearly doubles the λ_e/λ_h ratio. These findings support the suitability of the designed molecules as donors in OSCs and HTMs in both OSCs and PSCs.

Osc simulations with acceptors such as ITIC, ITIC-Th, Y6, L8-BO, and BTP-eC9 showed that L8-BO:Tr-Ph1 achieves the highest PCE of 21.08%. Moreover, HOMO–LUMO alignment with MAPbI₃ and FAPbI₃ confirms their potential as HTMs. The high efficiency, synthetic accessibility, non-toxicity, multifunctionality, and eco-friendly nature of these molecules offer a promising path for next-generation OSCs and PSCs.

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酞菁功能化三硒人烯分子作为钙钛矿和有机太阳能电池供体材料的多功能空穴传输材料的设计与评价：一项DFT研究

本研究旨在设计和引入基于三烯亚丁烯（TRSS）的多功能有机分子，TRSS被1至3个有机酞菁单元（Tr-Ph1至Tr-Ph3）功能化，用于有机太阳能电池（OSCs）和OSCs和钙钛矿太阳能电池（PSCs）中的空穴传输材料（HTMs）。采用DFT和TD-DFT方法，结合B3LYP泛函和6-31G（d,p）基集对结构进行优化分析。结果表明，增加酞菁单元数可显著减小TRSS的能隙（从4.29 eV降至1.97 eV），最大吸收波长发生强烈红移，吸收强度增强（超过三倍），偶极矩增加，第一激发能降低（近一半），光收集效率（LHE）提高一倍，结合能降低，λe/λh比提高近一倍。这些发现支持了设计的分子在OSCs和psc中作为供体的适用性。采用ITIC、tic - th、Y6、L8-BO和BTP-eC9等受体的Osc模拟表明，L8-BO:Tr-Ph1的PCE最高，达到21.08%。此外，HOMO-LUMO与MAPbI3和FAPbI3的比对证实了它们作为html的潜力。这些分子的高效率、合成可及性、无毒性、多功能性和环保性为下一代osc和psc提供了一条有前途的途径。

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来源期刊

Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY

CiteScore

8.70

自引率

9.40%

发文量

754

审稿时长

50 days

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