多层和块体 MoS${}_2$ 中的层间位错

Isaac Soltero, Vladimir I. Fal'ko
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引用次数: 0

摘要

范德华材料中的位错是局限于块状层状晶体的连续化学计量单层之间界面的线性缺陷。在此,我们提出了一个中尺度模型,用于描述过渡金属二钙化物薄膜中的层间位错。以 2H-MoS${}_2$ 为代表材料,我们计算了从几层 MoS$_2$ 到块状晶体的位错能量与薄膜厚度的关系,并分析了位错周围各层的应变场。我们还分析了应变场对电子和空穴带边剖面的影响,并得出结论:所得到的能量剖面能够定位电荷载流子,尤其是在室温下。
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Interlayer dislocations in multilayer and bulk MoS${}_2$
Dislocations in van der Waals materials are linear defects confined to the interfaces between consecutive stoichiometric monolayers of a bulk layered crystal. Here, we present a mesoscale model for the description of interlayer dislocations in thin films of transition metal dichalcogenides. Taking 2H-MoS${}_2$ as a representative material, we compute the dependence of the dislocation energy on the film thickness, from few-layer MoS$_2$ to the bulk crystal, and analyse the strain field in the layers surrounding a dislocation. We also analyse the influence of strain field on the band edge profiles for electrons and holes, and conclude that the resulting energy profiles are incapable of localising charge carriers, in particular at room temperature.
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