Generation of out-of-plane ferroelectric behavior in a one-atom-thick monolayer

IF 4.5 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Nicholas G Richardson, Andrew O’Hara, Sokrates T Pantelides
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Abstract

Ferroelectricity with out-of-plane polarization has so far been found in several two-dimensional (2D) materials, including monolayers comprising three to five planes of atoms, e.g. α-In2Se3 and MoTe2. Here, we explore the generation of out-of-plane polarization within a one-atom-thick monolayer material, namely hexagonal boron nitride. We performed density-functional-theory calculations to explore inducing ferroelectric-like distortions through incorporation of isovalent substitutional impurities that are larger than the host atoms. This disparity in bond lengths causes a buckling of the h-BN, either up or down, which amounts to a dipole with two equivalent energies and opposing orientations. We tested several impurities to explore the magnitude of the induced dipole and the switching energy barrier for dipole inversion. The effects of strain, dipole–dipole interactions, and vertical heterostructures with graphene are further explored. Our results suggest a highly-tunable system with ground state antiferroelectricity and metastable ferroelectricity. We expect that this work will help foster new ways to include functionality in layered 2D-material-based applications.
在一原子厚单层中产生面外铁电行为
迄今为止,已经在几种二维(2D)材料中发现了具有面外极化的铁电现象,包括由三到五个原子平面组成的单层材料,如 α-In2Se3 和 MoTe2。在此,我们探讨了在一原子厚的单层材料(即六方氮化硼)中产生面外极化的问题。我们进行了密度-函数-理论计算,探索通过掺入比主原子大的等价取代杂质来诱导类似铁电的畸变。这种键长差异会导致 h-BN 发生向上或向下的屈曲,相当于具有两种等效能量和相反方向的偶极子。我们测试了几种杂质,以探究诱导偶极子的大小和偶极子反转的转换能垒。我们还进一步探讨了应变、偶极子-偶极子相互作用以及石墨烯垂直异质结构的影响。我们的研究结果表明,这是一个具有基态反铁电性和瞬态铁电性的高可调系统。我们希望这项工作将有助于促进在基于层状二维材料的应用中加入功能性的新方法。
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来源期刊
2D Materials
2D Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-
CiteScore
10.70
自引率
5.50%
发文量
138
审稿时长
1.5 months
期刊介绍: 2D Materials is a multidisciplinary, electronic-only journal devoted to publishing fundamental and applied research of the highest quality and impact covering all aspects of graphene and related two-dimensional materials.
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