Computational Assessment of I-V Curves and Tunability of 2D Semiconductor van der Waals Heterostructures
Journal article, 2025

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.

Tunnel Field-Effect Transistors (TFETs)

Non-Equilibrium Green Function (NEGF)

Density Functional Theory (DFT) Calculations

Transition Metal Dichalcogenide (TMD) Heterostructures

Electronic Transport Property

Author

Qiuhua Liang

Chalmers, Physics, Condensed Matter and Materials Theory

Samuel Lara Avila

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Sergey Kubatkin

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Anamul Md Hoque

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Saroj Prasad Dash

Chalmers, Microtechnology and Nanoscience (MC2), Quantum Device Physics

Julia Wiktor

Chalmers, Physics, Condensed Matter and Materials Theory

Nano Letters

1530-6984 (ISSN) 1530-6992 (eISSN)

Vol. 25 5 2052-2058

2D material-based technology for industrial applications (2D-TECH)

VINNOVA (2024-03852), 2023-11-01 -- 2029-12-31.

VINNOVA (2019-00068), 2020-05-01 -- 2024-12-31.

GKN Aerospace Sweden (2D-tech), 2021-01-01 -- 2024-12-31.

Ab Initio Description of Complete Semiconductor Devices

Swedish Foundation for Strategic Research (SSF) (FFL21-0129), 2022-08-01 -- 2027-12-31.

Subject Categories (SSIF 2025)

Condensed Matter Physics

DOI

10.1021/acs.nanolett.4c06076

PubMed

39841577

More information

Latest update

2/20/2025