Band structure and giant Stark effect in two-dimensional transition-metal dichalcogenides

TL;DR

This study uses density-functional theory to analyze the electronic structures of various layered transition-metal dichalcogenides, revealing how electric fields can tune their band gaps and induce phase transitions for potential electronic applications.

Contribution

It provides a comprehensive DFT-based analysis of 192 configurations of transition-metal dichalcogenides, detailing their electronic responses to electric fields across different layer structures.

Findings

Electric fields can modulate band gaps effectively.

Critical fields induce semiconductor-to-metal transitions.

Layer number influences electronic structure responses.

Abstract

We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show detailed investigations of their monolayer, bilayer, and trilayer structures' valence-band maxima, conduction-band minima, and band gap responses to transverse electric fields. We also report the critical fields where semiconductor-to-metal phase transitions occur. Our results show that band gap engineering by applying electric fields can be an effective strategy to modulate the electronic properties of transition-metal dichalcogenides for next-generation device applications.