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新型有机导体δ'-(BEDT-TTF)CFCFSO中的电荷有序与结构转变

Charge-Ordering and Structural Transition in the New Organic Conductor δ'-(BEDT-TTF)CFCFSO.

作者信息

Olejniczak Iwona, Barszcz Bolesław, Auban-Senzier Pascale, Jeschke Harald O, Wojciechowski Roman, Schlueter John A

机构信息

Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznań, Poland.

Laboratoire de Physique des Solides, Université Paris-Saclay, UMR 8502 CNRS, Université Paris-Sud, Orsay 91405, France.

出版信息

J Phys Chem C Nanomater Interfaces. 2022 Feb 3;126(4):1890-1900. doi: 10.1021/acs.jpcc.1c09458. Epub 2022 Jan 25.

DOI:10.1021/acs.jpcc.1c09458
PMID:35145572
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8819691/
Abstract

We report structural, transport, and optical properties and electronic structure calculations of the δ'-(BEDT-TTF)CFCFSO (BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene) organic conductor that has been synthesized by electrocrystallization. Electronic structure calculations demonstrate the quasi-one-dimensional Fermi surfaces of the compound, while the optical spectra are characteristic for a dimer-Mott insulator. The single-crystal X-ray diffraction measurements reveal the structural phase transition at 200 K from the ambient-temperature monoclinic 2/ phase to the low-temperature orthorhombic 2 phase, while the resistivity measurements clearly show the first order semiconductor-semiconductor transition at the same temperature. This transition is accompanied by charge-ordering as it is confirmed by splitting of charge-sensitive vibrational modes observed in the Raman and infrared spectra. The horizontal stripe charge-order pattern is suggested based on the crystal structure, band structure calculations, and optical spectra.

摘要

我们报告了通过电结晶合成的δ'-(BEDT-TTF)CFCFSO（BEDT-TTF = 双(亚乙基二硫代)四硫富瓦烯）有机导体的结构、输运和光学性质以及电子结构计算结果。电子结构计算表明该化合物具有准一维费米面，而光谱则具有二聚体 - 莫特绝缘体的特征。单晶X射线衍射测量揭示了在200 K时从室温单斜2/相到低温正交2相的结构相变，而电阻率测量清楚地表明在同一温度下发生了一级半导体 - 半导体转变。正如拉曼光谱和红外光谱中观察到的电荷敏感振动模式的分裂所证实的那样，这种转变伴随着电荷有序化。基于晶体结构、能带结构计算和光谱，提出了水平条纹电荷有序图案。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/794e/8819691/b3a3c126d134/jp1c09458_0011.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/794e/8819691/b57c80ef114b/jp1c09458_0002.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/794e/8819691/980b6584f7b8/jp1c09458_0007.jpg
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