Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS2//WSe2 Hybrid Interface,Advanced Theory and Simulations

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Theoretical Analysis of a 2D Metallic/Semiconducting Transition‐Metal Dichalcogenide NbS2//WSe2 Hybrid Interface
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-10-27 , DOI: 10.1002/adts.202000164
Zahra Golsanamlou ₁ , Luca Sementa ₁ , Teresa Cusati ₂ , Giuseppe Iannaccone ₂ , Alessandro Fortunelli ₁

Affiliation

A first‐principles theoretical study of a monolayer‐thick lateral heterostructure (LH) joining two different transition metal dichalcogenides, NbS₂ and WSe₂, is reported. The NbS₂//WSe₂ LH can be considered a prototypical example of a metal (NbS₂)/semiconductor (WSe₂) 2D hybrid heterojunction. First, realistic atomistic models of the NbS₂//WSe₂ LH are generated and validated, its band structure is derived, and it is subjected to a fragment decomposition and electrostatic potential analysis to extract a simple but quantitative model of this interfacial system. Stoichiometric fluctuations models are also investigated and found not to alter the qualitative picture. Then, electron transport simulations are conducted and they are analyzed via band alignment analysis. It is concluded that the NbS₂//WSe₂ LH appears as a robust seamless in‐plane 2D modular junction for potential use in optoelectronic devices going beyond the present miniaturization technology.

中文翻译：

二维金属/半导体过渡金属硫族化物NbS2 // WSe2混合界面的理论分析

报道了连接两个不同的过渡金属二卤化物NbS ₂和WSe ₂的单层厚横向异质结构（LH）的第一原理理论研究。NbS ₂ // WSe ₂ LH可以视为金属（NbS ₂）/半导体（WSe ₂）2D杂化异质结的典型示例。首先，NbS ₂ // WSe _2的真实原子模型生成并验证LH，推导其能带结构，然后对其进行碎片分解和静电势分析，以提取此界面系统的简单但定量的模型。还对化学计量波动模型进行了研究，发现该模型不会改变定性图。然后，进行电子传输模拟，并通过能带对准分析对其进行分析。结论是，NbS ₂ // WSe ₂ LH似乎是一种健壮的无缝平面内2D模块化结，可用于超越当前小型化技术的光电器件中。

更新日期：2020-12-07

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