具有溶致变色效应的钛氧簇作为高效有机太阳能电池的阴极界面层

引用本文: 赵朝委, 黎霆, 夏冬冬, 谢谦, 方洁, 张月凤, 谢宇, 任广禹. 具有溶致变色效应的钛氧簇作为高效有机太阳能电池的阴极界面层[J]. 物理化学学报, 2026, 42(10): 100280. doi: 10.1016/j.actphy.2026.100280 shu

Citation: Chaowei Zhao, Ting Li, Dongdong Xia, Qian Xie, Jie Fang, Yuefeng Zhang, Yu Xie, Alex K. -Y. Jen. Solvatochromic Ti-oxo clusters as cathode interlayer for efficient organic solar cells[J]. Acta Physico-Chimica Sinica, 2026, 42(10): 100280. doi: 10.1016/j.actphy.2026.100280 shu

具有溶致变色效应的钛氧簇作为高效有机太阳能电池的阴极界面层

赵朝委 ^1,2,3,4, ,
黎霆 ^1,2, ,
夏冬冬 ^2, ,
谢谦 ^2, ,
方洁 ^2, ,
张月凤 ^{2,
,} ,
谢宇 ^{1,
,} ,
任广禹 ^{3,4,5,
,}

1.
南昌航空大学环境与化学工程学院, 江西南昌 330063;
2.
江西省环境与能源催化重点实验室, 江西省科学院能源研究所, 江西南昌 330096;
3.
香港城市大学清洁能源研究所, 香港九龙;
4.
香港城市大学材料科学与工程系, 香港九龙;
5.
香港城市大学化学系, 香港九龙

通讯作者: 张月凤,E-mail:zhangyuefeng1987@126.com; 谢宇,E-mail:xieyu_121@163.com; 任广禹,E-mail:alexjen@cityu.edu.hk

基金项目:
本研究由国家自然科学基金(22579072, 52163018, 22405107)；江西省科技厅项目(20232BBE50026, jxsq2023102153, 20232BAB213021, 2024SSY05132, 20252BAC200657, 20252BAC200658)；江西省科学院项目(2023YYB07, 2022YSBG22031, 2022YJC2019, 2022YJC2017, 2023YSBG21017, 2022YYB10, 2022YRCS002, 2023YJC1001, 2023YSBG22025)联合资助。A.K.Y.J.感谢李兆基讲座教授(材料科学)席位的资助，以及香港城市大学APRC基金(9380086, 9610419, 9610440, 9610492, 9610508)；香港创新科技署MHKJFS基金(MHP/054/23)；TCFS基金(GHP/121/22SZ)与MRP基金(MRP/040/21X)；香港环境局绿色科技基金(202020164)；香港研资局GRF基金(11308625, 11304424, 11307621, 11316422)及CRS基金(CRS_CityU104/23, CRS_HKUST203/23)的支持。香港城市大学项目“促进创新以增强韧性及实现可持续转型”(9610739)获联合国教科文组织“可持续发展科学十年”计划(2024–2033)官方认证，为本研究提供了部分资助。

摘要: 我们成功合成并表征了三种同构的Ti6-氧簇化合物，其分子式为Ti₆O₄(PhPO₃)₂(L)₂(OⁱPr)₁₀。其中Ti6-1的L配体为2-二甲胺基苯甲酸，Ti6-2为3-二甲胺基苯甲酸，Ti6-3为4-二甲胺基苯甲酸。值得注意的是，Ti6-3展现出新颖的溶剂依赖性光吸收特性：在三氟乙醇类溶剂中溶解时，该簇合物表现出明显的可见光吸收；而在异丙醇类溶剂中，其吸收仅局限于紫外区域。相比之下，Ti6-1和Ti6-2在两种溶剂中均保持一致的吸收行为。需要指出的是，这种溶致变色效应在有机共轭材料中较为常见，但在钛氧簇材料中迄今仍属罕见。核磁共振测试表明，Ti6-3表面的异丙氧基配体被三氟乙氧基配体取代，形成了Ti6-3-F变体。通过密度泛函理论计算进一步阐释了这种溶剂化变色效应，揭示了Ti6-3与Ti6-3-F之间能级结构的调控机制。最终研究表明，Ti6-3-F在PM6:BO-4Cl和PM6:L8-BO体系有机太阳能电池(OSCs)中可作为优异的阴极界面层材料，分别实现了17.89%和18.09%的高转换效率，这标志着该材料在高性能OSCs阴极界面层应用中的卓越潜力。

关键词:

English

Solvatochromic Ti-oxo clusters as cathode interlayer for efficient organic solar cells

1.
College of Environment and Chemical Engineering, Nanchang Hangkong University, Nanchang 330063, Jiangxi Province, China;
2.
Key Laboratory of Jiangxi Province for Environment and Energy Catalysis, Institute of Energy Research, Jiangxi Academy of Sciences, Nanchang 330096, Jiangxi Province, China;
3.
Hong Kong Institute for Clean Energy, City University of Hong Kong, Kowloon, Hong Kong, China;
4.
Department of Materials Science and Engineering, City University of Hong Kong, Kowloon, Hong Kong, China;
5.
Department of Chemistry, City University of Hong Kong, Kowloon, Hong Kong, China

Corresponding author: Yuefeng Zhang, ; Yu Xie, ; Alex K. -Y. Jen,

Received Date: 22 September 2025
Accepted Date: 05 March 2026
Revised Date: 04 March 2026

Abstract: Three isostructural Ti₆-oxo clusters with the formular of Ti₆O₄(PhPO₃)₂(L)₂(OⁱPr)₁₀, where L is 2-dimethylamine benzoate for Ti6-1, 3-dimethylamine benzoate for Ti6-2, and 4-dimethylamine benzoate for Ti6-3, were successfully synthesized and characterized. Thereinto, Ti6-3 displayed novel solvent dependent light absorption property. When dissolved in trifluoroethanol related solvent, evident visible light absorption was observed for Ti6-3, which was quite different from its absorption limited within the ultraviolate region in isopropanol related solvent. However, Ti6-1 and Ti6-2 displayed consistent absorption behavior in both of these solvents, respectively. It is worth noting that the solvent dependent absorption property remains quite rare for Ti-oxo cluster materials to date, although this has been commonly observed for organic conjugated materials. Nuclear magnetic resonance measurements revealed that the surface isopropoxide ligands on Ti6-3 were replaced by analogus trifluoroethoxide ligands on the cluster surface, resulting in Ti6-3-F. The solvatochromic effect was further illustrated by density functional theory calculation revealing the tuned energy levels between Ti6-3 and Ti6-3-F. Finally, Ti6-3-F was demonstrated able to serve as excellent cathode interlayer (CIL) in PM6:BO-4Cl and PM6:L8-BO based organic solar cells (OSCs), which achieved high efficiencies of 17.89% and 18.09%, respectively, suggesting its excellence as new CIL materials for high performance OSCs.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

具有溶致变色效应的钛氧簇作为高效有机太阳能电池的阴极界面层

通讯作者: 张月凤,E-mail:zhangyuefeng1987@126.com; 谢宇,E-mail:xieyu_121@163.com; 任广禹,E-mail:alexjen@cityu.edu.hk

English

Solvatochromic Ti-oxo clusters as cathode interlayer for efficient organic solar cells

Corresponding author: Yuefeng Zhang, ; Yu Xie, ; Alex K. -Y. Jen,

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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中国化学会秘书处

具有溶致变色效应的钛氧簇作为高效有机太阳能电池的阴极界面层

通讯作者: 张月凤,E-mail:zhangyuefeng1987@126.com; 谢宇,E-mail:xieyu_121@163.com; 任广禹,E-mail:alexjen@cityu.edu.hk

English

Solvatochromic Ti-oxo clusters as cathode interlayer for efficient organic solar cells

Corresponding author: Yuefeng Zhang, ; Yu Xie, ; Alex K. -Y. Jen,

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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