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

doi:10.1016/j.actphy.2026.100280

物理化学学报 >> 2026, Vol. 42 >> Issue (10): 100280.doi: 10.1016/j.actphy.2026.100280

所属专题：太阳能转化与储存

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

收稿日期:2025-09-22 修回日期:2026-03-04 录用日期:2026-03-05 发布日期:2026-09-03
通讯作者: Email: zhangyuefeng1987@126.com (张月凤)xieyu_121@163.com (谢宇)alexjen@cityu.edu.hk (任广禹)

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

Chaowei Zhao¹^,²^,³^,⁴, Ting Li¹^,², Dongdong Xia², Qian Xie², Jie Fang², Yuefeng Zhang²^,*(), Yu Xie¹^,*(), Alex K.-Y. Jen³^,⁴^,⁵^,*()

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

Received:2025-09-22 Revised:2026-03-04 Accepted:2026-03-05 Published:2026-09-03
Contact: Email: zhangyuefeng1987@126.com (Yuefeng Zhang)xieyu_121@163.com (Yu Xie)alexjen@cityu.edu.hk (Alex K.-Y. Jen)

1. ACTPHY-2026.100280-SI-7p.pdf(2156KB)

摘要/Abstract

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: 钛氧簇, 敏化, 前沿能级, 阴极界面层, 有机太阳能电池

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: Ti-oxo cluster, Sensitization, Frontier energy level, Cathode interlayer, Organic solar cells

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

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 Phys. -Chim. Sin. 2026, 42(10), 100280. doi: 10.1016/j.actphy.2026.100280

链接本文: https://www.whxb.pku.edu.cn/CN/10.1016/j.actphy.2026.100280

https://www.whxb.pku.edu.cn/CN/Y2026/V42/I10/100280

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BHJ	CILs	J_sc/(mA cm⁻²)	V_oc/(V)	FF	PCE ^a (%)	σ/(S cm⁻¹)
PM6:BO-4Cl	Ti6-1-F	26.99 (26.99 ± 0.04)	0.837 (0.832 ± 0.003)	0.744 (0.741 ± 0.006)	16.82 (16.64 ± 0.12)	1.8 × 10⁻⁵
	Ti6-2-F	26.40 (26.28 ± 0.09)	0.816 (0.811 ± 0.002)	0.691 (0.694 ± 0.003)	14.88 (14.78 ± 0.07)	5.8 × 10⁻⁶
	Ti6-3-F	27.18 (27.11 ± 0.08)	0.847 (0.843 ± 0.002)	0.777 (0.778 ± 0.002)	17.89 (17.77 ± 0.05)	2.4 × 10⁻⁵
PM6:L8-BO	Ti6-1-F	25.32 (25.24 ± 0.13)	0.833 (0.830 ± 0.004)	0.743 (0.735 ± 0.007)	15.67 (15.40 ± 0.17)	1.8 × 10⁻⁵
	Ti6-2-F	25.37 (25.40 ± 0.08)	0.819 (0.816 ± 0.006)	0.719 (0.715 ± 0.003)	14.93 (14.82 ± 0.12)	5.8 × 10⁻⁶
	Ti6-3-F	25.56 (25.47 ± 0.12)	0.888 (0.885 ± 0.002)	0.797 (0.793 ± 0.005)	18.09 (17.88 ± 0.10)	2.4 × 10⁻⁵

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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

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

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