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

Abstract

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

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

Figures/Tables 6

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

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