High-Temperature Molecular Ferroelectric [C4N2H14]2[Sb2I10] with Narrow Bandgap and Switchable Photoelectric Response

IF 4.3 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Pub Date : 2024-12-19 DOI:10.1021/acs.inorgchem.4c04539

Yongzheng Fang, Na Zhang, Jinrong Wen, Zhibo Chen, Shu Chen, Jingshan Hou, Zhanqiang Liu, Ganghua Zhang

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Abstract

Organic–inorganic hybrid ferroelectrics have attracted considerable attention due to their outstanding piezoelectricity, mechanical flexibility, and robust nonlinear optical properties. But the species with above room-temperature (RT) ferroelectricity, visible-light bandgap, and high photoelectric performance are still scarce. Herein, a novel organic–inorganic hybrid ferroelectric [C₄N₂H₁₄]₂[Sb₂I₁₀] has been synthesized hydrothermally and employed as a light-absorbing layer in organic–inorganic hybrid solar cells. A polar monoclinic structure with a space group of Pn was resolved by single-crystal XRD. A direct band gap of 1.89 eV was revealed in [C₄N₂H₁₄]₂[Sb₂I₁₀] by UV–vis spectroscopy and density functional theory (DFT) studies. A dramatic enhancement in photoelectric performance has been achieved by turning the ferroelectric polarization, leading to a maximum V_oc ∼ 0.52 V and J_sc ∼ 15.52 μA/cm², which are 15-fold and 29-fold higher than those of the unpoled sample, respectively. This work may open new avenues for the application of molecular ferroelectrics in optoelectronic devices.

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有机-无机杂化铁电因其出色的压电性、机械柔韧性和强大的非线性光学特性而备受关注。但是，具有室温（RT）以上铁电性、可见光带隙和高光电性能的铁电材料仍然十分稀少。本文通过水热法合成了一种新型有机-无机混合铁电体 [C4N2H14]2[Sb2I10]，并将其用作有机-无机混合太阳能电池的吸光层。通过单晶 XRD 分辨出了空间群为 Pn 的极性单斜结构。通过紫外-可见光谱和密度泛函理论（DFT）研究发现，[C4N2H14]2[Sb2I10] 的直接带隙为 1.89 eV。通过扭转铁电极化，光电性能得到了显著提高，最大 Voc ∼ 0.52 V 和 Jsc ∼ 15.52 μA/cm2，分别是未极化样品的 15 倍和 29 倍。这项工作可能会为分子铁电在光电器件中的应用开辟新的途径。

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来源期刊

Inorganic Chemistry 化学-无机化学与核化学

CiteScore

7.60

自引率

13.00%

发文量

1960

审稿时长

1.9 months

期刊介绍： Inorganic Chemistry publishes fundamental studies in all phases of inorganic chemistry. Coverage includes experimental and theoretical reports on quantitative studies of structure and thermodynamics, kinetics, mechanisms of inorganic reactions, bioinorganic chemistry, and relevant aspects of organometallic chemistry, solid-state phenomena, and chemical bonding theory. Emphasis is placed on the synthesis, structure, thermodynamics, reactivity, spectroscopy, and bonding properties of significant new and known compounds.