论文标题
AB2（a = cr，mo，w; b = s，se，te）过渡金属二核苷的非正确铁电性的起源和电子行为
Origin and Electronic Behavior of Improper Ferroelectricity in AB2 (A=Cr, Mo, W; B=S, Se, Te) Transition Metal Dichalcogenides
论文作者
论文摘要
持续的电偏振状态对电工产生了根本重要的，因为它们可以用于非易失性记忆，人工神经形态网络和负电容器，从而使超速能源消耗电子的电子消耗使得成为可能。随着低维铁电材料的最新发展，新兴的2D二级非平面外铁材料（如Mote2）具有未来开发的巨大潜力。尽管以前的现象学研究，但仍然缺少铁电性的潜在微观起源。在这里，使用密度函数理论和Wannier功能方法，我们揭示了这些过渡金属二核苷的铁电性的起源来自jahn较高的效果，然后在过渡金属原子之间建立共价键。此外，这些单层AB2的非典型电子行为（a = cr，mo，w; b = s，se，te）TMD与传统的不当铁电相比，暗示了极化的强烈电子起源，适用于未来的工业应用。
Persistent electrical polarized states are fundamentally important to the electric industry as they can be used in the non-volatile memory, the artificial neuromorphic network, and negative capacitors, making ultralow energy consumption electronic devises possible. With the recent development in low dimensional ferroelectric materials, emerging 2D out-of-plane ferroelectric materials like MoTe2 have great potential for future development. Despite previous phenomenological studies, the underlying microscopic origin of ferroelectricity is still missing. Here, using density functional theory and Wannier function methods, we reveal that the origin of ferroelectricity of these transition metal dichalcogenides comes from the Jahn taller effect and followed by a covalent bonding between transition metal atoms. Moreover, the atypical electronic behavior of these monolayer AB2 (A=Cr, Mo, W; B=S, Se, Te) TMDs compare to traditional improper ferroelectrics hints a strong electronic origin of the polarization, suitable for future industrial applications.
