Computational Assessment of I–V Curves and Tunability of 2D Semiconductor van der Waals Heterostructures

IF 9.6 1区材料科学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Nano Letters Pub Date : 2025-01-22 DOI:10.1021/acs.nanolett.4c06076

Qiuhua Liang, Samuel Lara-Avila, Sergey Kubatkin, Md. Anamul Hoque, Saroj Prasad Dash, Julia Wiktor

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引用次数: 0

Abstract

Two-dimensional (2D) transition metal dichalcogenides (TMDs) have received significant interest for use in tunnel field-effect transistors (TFETs) due to their ultrathin layers and tunable band gap features. In this study, we used density functional theory (DFT) to investigate the electronic properties of six TMD heterostructures, namely, MoSe₂/HfS₂, MoTe₂/ZrS₂, MoTe₂/HfS₂, WSe₂/HfS₂, WTe₂/ZrS₂, and WTe₂/HfS₂, focusing on variations in band alignments. We demonstrate that WTe₂/ZrS₂ and WTe₂/HfS₂ have the smallest band gaps (close to 0 or broken) from the considered set. Furthermore, combining DFT with the nonequilibrium Green’s function method (DFT-NEGF), we analyzed the output I–V characteristics, revealing increased current as band gap closes across all studied heterostructures. Notably, WTe₂/ZrS₂ and WTe₂/HfS₂ show a potential negative differential resistance (NDR) even without a broken gap. Importantly, the inclusion of a p-doped gate effect in WTe₂/ZrS₂ enhances the current flow and band-to-band tunneling. The rapidly increasing tunneling current under low applied voltage indicates that the WTe₂/ZrS₂ and WTe₂/HfS₂ heterostructures are promising for applications in TFETs.

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来源期刊

Nano Letters 工程技术-材料科学：综合

CiteScore

16.80

自引率

2.80%

发文量

1182

审稿时长

1.4 months

期刊介绍： Nano Letters serves as a dynamic platform for promptly disseminating original results in fundamental, applied, and emerging research across all facets of nanoscience and nanotechnology. A pivotal criterion for inclusion within Nano Letters is the convergence of at least two different areas or disciplines, ensuring a rich interdisciplinary scope. The journal is dedicated to fostering exploration in diverse areas, including: - Experimental and theoretical findings on physical, chemical, and biological phenomena at the nanoscale - Synthesis, characterization, and processing of organic, inorganic, polymer, and hybrid nanomaterials through physical, chemical, and biological methodologies - Modeling and simulation of synthetic, assembly, and interaction processes - Realization of integrated nanostructures and nano-engineered devices exhibiting advanced performance - Applications of nanoscale materials in living and environmental systems Nano Letters is committed to advancing and showcasing groundbreaking research that intersects various domains, fostering innovation and collaboration in the ever-evolving field of nanoscience and nanotechnology.