Quasi-1D Antiferroelectricity in Centrosymmetric CsTaS3 Crystal,Advanced Theory and Simulations

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Quasi-1D Antiferroelectricity in Centrosymmetric CsTaS3 Crystal
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2022-04-06 , DOI: 10.1002/adts.202200022
Jie Bie ₁ , Jian Zhou ₂ , Wei Fa ₁

Affiliation

1D ferroelectric (FE) materials are expected to be promising low-dimensional materials for nanometer devices, but are rarely reported. The previous experiment discovered that quasi-1D CsTaS₃ crystalizes in centrosymmetric space group, but in which the Ta cations have a strange shift along the c axis from the center of TaS₆ octahedron. Here, the crystal structure, electronic structure, ferroelectric, and piezoelectric properties of CsTaS₃ by using first-principles calculations are studied. It is found that the empty d orbitals of Ta cations induce the distortions of TaS₆ octahedra, which bring the polarity along a given [TaS₃]⁻ chain. The adjacent chains are antiferroelectric (AFE) coupling making CsTaS₃ being an AFE material. However, the FE phase of CsTaS₃ is supposed to be accessible since its total energy is only 0.3 meV per formula higher than that of the AFE phase. The polarization of FE CsTaS₃ is estimated to be 16.8 μC cm⁻², which is comparable to those of well-known FE perovskites. The work predicts a quasi-1D AFE material, which would be helpful for subsequent experimental work.

中文翻译：

中心对称 CsTaS3 晶体中的准一维反铁电性

一维铁电（FE）材料有望成为用于纳米器件的有前途的低维材料，但鲜有报道。前人的实验发现准一维CsTaS _{3结晶在中心对称空间群中，但其中Ta阳离子从TaS}₆八面体中心沿c轴有一个奇怪的位移。本文通过第一性原理计算研究了CsTaS _{3的晶体结构、电子结构、铁电和压电特性。}发现 Ta 阳离子的空 d 轨道引起 TaS ₆八面体的畸变，从而使极性沿给定的 [TaS ₃ ] ^-链。相邻的链是反铁电 (AFE) 耦合，使 CsTaS ₃成为 AFE 材料。然而，CsTaS ₃的 FE 相应该是可接近的，因为它的总能量仅比 AFE 相的每个公式高 0.3 meV。FE CsTaS ₃的极化估计为16.8 μC cm ^-2，与众所周知的FE钙钛矿相当。该工作预测了准一维 AFE 材料，这将有助于后续的实验工作。

更新日期：2022-04-06

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