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Bond strengthening in lateral heterostructures of transition metal dichalcogenides

机译：粘合在过渡金属二甲基甲基化物的侧外异质结构中加强

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摘要

The adhesion strength of lateral heterostructures composed of transition metal dichalcogenides (MoS_2, MoSe_2, WS_2, and WSe_2) monolayers is investigated with first-principles electronic structure calculations. Our density functional theory calculations demonstrate that the adhesion strength, which is gauged by the ideal work of separation (W_(sep)), strongly depends on the local atomic configuration, and that W_(sep) becomes enhanced (diminished) at the interface where a chalcogen atom forms bonds with one (two) W and two (one) Mo atoms compared to those of the homogeneous cases. It is further shown that the increase (decrease) in W_(sep), from the homogeneous value is caused by the charge redistribution among the interfacial bonds, which is determined by the differences in the electronegativity of the transition metal species at the interface. Such geometrically controlled interfacial strength presents a route to control the materials' mechanical characteristics through structural engineering.
机译：通过第一原理电子结构计算研究了由过渡金属二甲基化物（MOS_2，MOSE_2，WS_2和WSE_2）单层组成的横向异质结构的粘附强度。我们的密度函数理论计算表明，通过理想的分离工作（W_（SEP））测量的粘合强度强烈取决于局部原子配置，并且W_（SEP）在接口处变得增强（减弱）与均匀情况相比，硫致原子与一种（两种）和两（一）莫原子形成键。进一步表明，来自均匀值的W_（SEP）中的增加（减少）是由界面键之间的电荷再分布引起的，这是由界面处的过渡金属物种的电负性的差异决定。这种几何控制界面强度呈现了通过结构工程控制材料的机械特性的途径。

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  • 来源
    《Physical review》 |2020年第7期|075441.1-075441.5|共5页
  • 作者

    Il-Seok Jeong; Eun Gong Ahn; Joo-Hyoung Lee;

  • 作者单位

    School of Materials Science and Engineering Gwangju Institute of Science and Technology Gwangju Republic of Korea;

    School of Materials Science and Engineering Gwangju Institute of Science and Technology Gwangju Republic of Korea;

    School of Materials Science and Engineering Gwangju Institute of Science and Technology Gwangju Republic of Korea;

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