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Effects of structural distortions on the electronic structure of T -type transition metal dichalcogenides

机译：结构扭曲对T型过渡金属二甲基甲基甲基化物电子结构的影响

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Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including charge density waves (CDWs) in a (13)~(1/2) × (13)~(1/2) supercell pattern in TaS_2 and TaSe_2, and a possible excitonic insulating phase in TiSe_2, These properties make the T-TMDCs desirable components of layered heterostructure devices. In order to predict the emergent properties of combinations of different layered materials, one needs simple and accurate models for the constituent layers which can take into account potential effects of lattice mismatch, relaxation, strain, and structural distortion. Previous studies have developed ab initio tight-binding Hamiltonians for H-type TMDCs [S. Fang et al., Phys. Rev. B 98, 075106 (2018)]. Here we extend this work to include T-type TMDCs. We demonstrate the capabilities and limitations of our model using three example systems: a one-dimensional sinusoidal ripple, which represents a longitudinal acoustic phonon; the 2 × 2 CDW in TiSe_2; and the (13)~(1/2) × (13)~(1/2) CDW in TaS_2. Using the technique of band unfolding we compare the electronic structure of the distorted crystals to the pristine band structure and lind our tight-binding model reproduces many features revealed by direct density functional theory calculations, provided the magnitude of the distortions remains in the linear regime. This model of the strain response of single layers is a necessary ingredient for the construction of models of van der Waals heterostructures with multiple layers, because the deformation and strain from mechanical relaxations in a twisted bilayer have important effects on the electronic structure.
机译：单层过渡金属二均磷（TMDC）可以采用对应于金属原子的不同配位采用两个不同的结构。采用T型结构的TMDC表现出丰富而多样化的现象，包括在TAS_2和TASE_2中的（13）〜（1/2）×（13）〜（1/2）超级电池图案中的电荷密度波（CDW）并且在TISE_2中可能的激发器绝缘相，这些性质使得层状异质结构装置的T-TMDCS成为理想的组分。为了预测不同分层材料的组合的紧急性质，可以考虑晶格失配，松弛，应变和结构变形的潜在效果的构成层需要简单准确的模型。以前的研究已经开发了H型TMDCS的AB Initio紧密哈密顿人[S.方别人。，phy。 Rev. B 98,075106（2018）]。在这里，我们将这项工作扩展为包括T型TMDC。我们使用三个示例系统展示了我们模型的能力和限制：一维正弦纹波，表示纵向声学声子; TISE_2中的2×2 CDW; TAS_2中的（13）〜（1/2）×（13）〜（1/2）CDW。使用带展开的带展开技术，我们将扭曲的晶体的电子结构与原始带结构进行比较，并且LIND通过直接密度函数理论计算再现许多特征，提供了扭曲的幅度在线性状态。这种型号的单层应变响应是用于用多个层构建范德华异质结构模型的必要成分，因为扭曲双层在扭曲双层中的机械松弛的变形和应变对电子结构具有重要作用。

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  • 来源
    《Physical review》 |2020年第4期|045128.1-045128.18|共18页
  • 作者

    Daniel T. Larson; Wei Chen; Steven B. Torrisi; Jennifer Coulter; Shiang Fang; Efthimios Kaxiras;

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    Department of Physics Harvard University Cambridge Massachusetts 02138 USA;

    Department of Physics Harvard University Cambridge Massachusetts 02138 USA Center for Functional Nanomaterials Brookhaven National Laboratory Upton New York 11973 USA;

    Department of Physics Harvard University Cambridge Massachusetts 02138 USA;

    John A. Paulson School of Engineering and Applied Sciences Harvard University Cambridge Massachusetts 02138 USA;

    Department of Physics Harvard University Cambridge Massachusetts 02138 USA Department of Physics and Astronomy Center for Materials Theory Rutgers University Piscataway New Jersey 08854 USA;

    Department of Physics Harvard University Cambridge Massachusetts 02138 USA John A. Paulson School of Engineering and Applied Sciences Harvard University Cambridge Massachusetts 02138 USA;

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