通过 CH3/H 取代提高锡基过氧化物的相变温度

IF 4 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure Pub Date : 2024-10-31 DOI:10.1016/j.molstruc.2024.140535

Yinan Zhang , Zhuoer Cai , Jian Chen , Xiu-Ni Hua , Baiwang Sun

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引用次数: 0

摘要

有机-无机杂化相变材料因其优异的性能以及在能量储存、温度控制开关和光电设备方面的广泛应用而备受关注。相变温度（Tc）的调节非常必要，因为它决定了材料的性能和应用。(TMTBA)2SnBr6 (1)（TMTBA = N,N,N-三甲基叔丁基铵）被合成出来，其相变温度约为 225 K，然后得到了 (DMTBA)2SnBr6 (2)（DMTBA = N,N-二甲基叔丁基铵）。单晶结构分析证实，1 发生了同构相变，空间群为 Pnma。相反，2 发生了有序-无序相变，空间群从 I2/c 的低温相变为 R3¯ 的高温相。此外，还研究了材料的半导体性质和光带隙，1 为 2.59 eV，2 为 2.65 eV。相信这项工作能丰富相变材料领域的研究，并为调控 Tc 提供一些指导。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Enhanced phase transition temperature achieved by CH3/H substitution in Sn-based perovskite

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Enhanced phase transition temperature achieved by CH3/H substitution in Sn-based perovskite

Organic-inorganic hybrid phase transition materials have garnered significant attention due to their excellent properties and broad applications in energy storage, temperature control switches, and optoelectronic devices. The regulation of the phase transition temperature (T_c) is necessary as it determines the properties and applications of materials. (TMTBA)₂SnBr₆ (1) (TMTBA = N,N,N-trimethyl‑tert-butylammonium) was synthesized, featuring the T_c around 225 K and then (DMTBA)₂SnBr₆ (2) (DMTBA = N,N-dimethyl‑tert-butylaminium) was obtained. Progressively, the 2 exhibited a great enhancement of T_c at 404 K, with a ΔT_c reaching up to 179 K. Single-crystal structure analysis confirmed that 1 underwent isomorphic phase transitions, with the space groups of Pnma. In contrast, 2 underwent an order-disorder phase transition, and the space group changed from the low-temperature phase of I2/c to high-temperature phase of

R \bar{3}

. What's more, the semiconductor properties and optical band gap of the materials were also investigated, 2.59 eV for 1 and 2.65 eV for 2. It is believed that this work can enrich the field of phase transition materials and provide some guidance for the regulation of T_c.

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来源期刊

Journal of Molecular Structure 化学-物理化学

CiteScore

7.10

自引率

15.80%

发文量

2384

审稿时长

45 days

期刊介绍： The Journal of Molecular Structure is dedicated to the publication of full-length articles and review papers, providing important new structural information on all types of chemical species including: • Stable and unstable molecules in all types of environments (vapour, molecular beam, liquid, solution, liquid crystal, solid state, matrix-isolated, surface-absorbed etc.) • Chemical intermediates • Molecules in excited states • Biological molecules • Polymers. The methods used may include any combination of spectroscopic and non-spectroscopic techniques, for example: • Infrared spectroscopy (mid, far, near) • Raman spectroscopy and non-linear Raman methods (CARS, etc.) • Electronic absorption spectroscopy • Optical rotatory dispersion and circular dichroism • Fluorescence and phosphorescence techniques • Electron spectroscopies (PES, XPS), EXAFS, etc. • Microwave spectroscopy • Electron diffraction • NMR and ESR spectroscopies • Mössbauer spectroscopy • X-ray crystallography • Charge Density Analyses • Computational Studies (supplementing experimental methods) We encourage publications combining theoretical and experimental approaches. The structural insights gained by the studies should be correlated with the properties, activity and/ or reactivity of the molecule under investigation and the relevance of this molecule and its implications should be discussed.