Theoretical Analysis of a Two-Dimensional Metallic/Semiconducting Transition-Metal Dichalcogenide NbS2//WSe2 Hybrid Interface

TL;DR

This paper provides a first-principles theoretical analysis of a monolayer NbS2/WSe2 heterostructure, revealing its potential as a robust 2D conducting/semiconducting hybrid for opto-electronic applications.

Contribution

It introduces atomistic models and band structure analysis of the NbS2/WSe2 heterostructure, demonstrating its stability and transport properties for device integration.

Findings

The heterostructure forms a seamless in-plane 2D junction.

Stoichiometric fluctuations do not significantly affect the interface.

The system shows promise for opto-electronic device applications.

Abstract

We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a conducting(NbS2)/semiconducting(WSe2) two-dimensional (2D) hybrid heterojunction. We first generate and validate realistic atomistic models of the NbS2//WSe2 LH, derive their band structure and subject it 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. We then conduct electron transport simulations analyze them via band alignment analysis. We conclude that the NbS2//WSe2 LH appears as a robust seamless in-plane 2D modular junction for potential use in opto-electronic devices going beyond the present miniaturization technology.