Band alignment of two-dimensional transition metal dichalcogenides: application in tunnel field effect transistors

TL;DR

This paper investigates the band alignment of monolayer transition metal dichalcogenides to identify promising material pairs for tunnel field effect transistors, using density functional theory calculations.

Contribution

It provides a systematic analysis of band alignments in monolayer TMDs for TFET applications, suggesting specific material pairs for efficient tunneling.

Findings

VIB-MeX2 as n-type source materials

IVB-MeX2 as p-type drain materials

Identification of promising TMD pairs for TFETs

Abstract

Tunnel field effect transistors (TFETs) based on vertical stacking of two dimensional materials are of interest for low-power logic devices. The monolayer transition metal dichalcogenides (TMDs) with sizable band gaps show promise in building p-n junctions (couples) for TFET applications. Band alignment information is essential for realizing broken gap junctions with excellent electron tunneling efficiencies. Promising couples composed of monolayer TMDs are suggested to be VIB-MeX2 (Me= W, Mo; X= Te, Se) as the n-type source and IVB-MeX2 (Me = Zr, Hf; X= S, Se) as the p-type drain by density functional theory calculations.