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Structural and electronic properties of two-dimensional freestanding BaTiO_3/SrTiO_3 heterostructures

机译：二维独立式Batio_3 / srtio_3异质结构的结构和电子性质

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摘要

The successful preparation of the freestanding perovskite materials down to the monolayer limit [Ji el al., Nature (London) 570, 87 (2019)] provided the opportunity to make the two-dimensional (2D) oxide and heterostructure, which could be significantly distinctive from the conventional oxide superlattices and other 2D van der Waals heterostructures. By stacking one unit-cell BaTiO_3 (BTO) and one unit-cell SrTiO_3 (STO) on top of each other, we constructed two isolated bilayers of the 2D heterostructure systems. From our density functional theory simulation, their ground states exhibit an in-plane ferroelectricity in both BTO layer and STO layer, while the antiferrodistortive mode of the STO layer is totally suppressed. These two systems show band gaps in the range of 2-2.5 eV (by using HSE06), which are smaller than their monolayer and bulk phases. The layer arrangement strongly influences their electronic properties. We reveal that they adopt the type-Ⅱ electronic band alignment. The tensile biaxial strain can strongly promote the ferroelectricily and increase the band gaps of these systems. Our results will contribute to the further understanding of layered materials based on the transition metal oxide perovskites and developing relevant experimental devices.
机译：成功准备自由女械化的钙钛矿材料到单层限制[Ji El Al。，Nature（伦敦）570,87（2019）]提供了使二维（2D）氧化物和异质结构的机会，这可能是显着的与常规氧化物超晶格和其他2D van der WaaS异质结构的独特性。通过堆叠一个单元电池BATIO_3（BTO）和一个单元电池SRTIO_3（STO），我们构建了2D异质结构系统的两个分离的双层。从我们的密度函数理论模拟中，其地位在BTO层和STO层中展示了平面内铁电性，而STO层的反误商变性模式完全被抑制。这两个系统在2-2.5eV的范围内显示出频带间隙（通过使用HSE06），其小于它们的单层和散装相。层布置强烈影响其电子特性。我们透露他们采用Ⅱ型电子频带对齐。拉伸双轴应变可以强烈地促进铁焦，并增加这些系统的带空隙。我们的结果将有助于进一步了解基于过渡金属氧化物钙酸盐和开发相关实验装置的层状材料。

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  • 来源
    《Physical review》 |2020年第14期|144106.1-144106.7|共7页
  • 作者

    Fanhao Jia; Shaowen Xu; Guodong Zhao; Chao Liu; Wei Ren;

  • 作者单位

    Physics Department Shanghai Key Laboratory of High Temperature Superconductors State Key Laboratory of Advanced Special Steel International Centre of Quantum and Molecular Structures Shanghai University Shanghai 200444 China;

    Physics Department Shanghai Key Laboratory of High Temperature Superconductors State Key Laboratory of Advanced Special Steel International Centre of Quantum and Molecular Structures Shanghai University Shanghai 200444 China;

    Physics Department Shanghai Key Laboratory of High Temperature Superconductors State Key Laboratory of Advanced Special Steel International Centre of Quantum and Molecular Structures Shanghai University Shanghai 200444 China;

    Physics Department Shanghai Key Laboratory of High Temperature Superconductors State Key Laboratory of Advanced Special Steel International Centre of Quantum and Molecular Structures Shanghai University Shanghai 200444 China;

    Physics Department Shanghai Key Laboratory of High Temperature Superconductors State Key Laboratory of Advanced Special Steel International Centre of Quantum and Molecular Structures Shanghai University Shanghai 200444 China;

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