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arXiv 2407.13985cond-mat.mtrl-sciphysics.comp-ph
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三层准六方相C$_{60}$中的团簇滑移铁电性

Cluster Sliding Ferroelectricity in Trilayer Quasi-Hexagonal C$_{60}$

Xuefei Wang, Yanhan Ren, Shi Qiu, Fan Zhang, Xueao Li, Junfeng Gao, Weiwei Gao, Jijun Zhao

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5 figures
发表信息：
npj Computational Materials volume 11, Article number: 5 (2025)
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AI总结：

本研究利用元素团簇低对称性易破坏反演对称的特性，发现新合成的三层准六方相C$_{60}$中存在滑移铁电性，其带隙可观、极化可独立切换，可用于构建铁电可切换手性的范德华同质结构。

摘要：

电极化通常源于化合物中的非中心对称电荷分布。在元素晶体材料中，同种元素原子间的化学键倾向于对称分布的电子电荷和中心对称结构，使得元素铁电体十分罕见。与原子相比，元素团簇本身对称性更低，组装成晶体时可具有多种择优取向，因此不同取向的团簇组装往往会破坏反演对称性。利用这一思路，我们证明滑移铁电性可自然存在于三层准六方相（qHP）C$_{60}$中——这是一种近期合成的团簇组装碳同素异形体。与许多金属性或半金属性元素铁电体相比，三层qHP C$_{60}$具有可观的带隙和多种铁电结构，可通过测量其二倍频产生（SHG）响应进行区分。部分相同时具有可切换的面外与面内极化，量级约为0.2 pC/m。面外与面内极化可独立切换，便于构建具有铁电可切换手性的范德华同质结构。

英文摘要：

Electric polarization typically originates from non-centrosymmetric charge distributions in compounds. In elemental crystalline materials, chemical bonds between atoms of the same element favor symmetrically distributed electron charges and centrosymmetric structures, making elemental ferroelectrics rare. Compared to atoms, elemental clusters are intrinsically less symmetric and can have various preferred orientations when they are assembled to form crystals. Consequently, the assembly of clusters with different orientations tends to break the inversion symmetry. By exploiting this concept, we show that sliding ferroelectricity naturally emerges in trilayer quasi-hexagonal phase (qHP) C$_{60}$, a cluster-assembled carbon allotrope recently synthesized. Compared to many metallic or semi-metallic elemental ferroelectrics, trilayer qHP C$_{60}$'s have sizable band gaps and several ferroelectric structures, which are distinguishable by measuring their second-harmonic generation (SHG) responses. Some of these phases show both switchable out-of-plane and in-plane polarizations on the order of 0.2 pC/m. The out-of-plane and in-plane polarizations can be switched independently and enable an easy-to-implement construction of Van der Waals homostructures with ferroelectrically switchable chirality.

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