Tunable Contact Resistance in Transition Metal Dichalcogenide Lateral Heterojunctions

TL;DR

This study combines first principles and quantum transport calculations to understand and control contact resistance in transition metal dichalcogenide heterojunctions, revealing mechanisms and potential engineering strategies for improved device performance.

Contribution

It provides a detailed theoretical analysis of contact resistance origins in TMDC heterojunctions, highlighting the effects of phase, composition, and channel length, and suggests doping and phase-engineering as solutions.

Findings

Charge injection is nearly ideal in metallic junctions due to delocalized Bloch states.

Mixtures of selenides and tellurides show momentum mismatch, increasing resistance.

Transport shifts from thermionic to tunneling for channels shorter than 3 nm.

Abstract

Contact resistance of semiconducting transition metal dichalcogenides has been shown to decrease in lateral heterojunctions formed with their metallic phases but its origins remain elusive. Here we combine first principles and quantum transport calculations to rationalize the contact resistance of these structures in terms of phase, composition (WTe2, MoTe2, WSe2, and MoSe2), and length of the channel. We find that charge injection in metallic 1T'-WTe2/1T'-MoTe2 junctions is nearly ideal as electrode Bloch states remain delocalized through the channel. Mixtures of 1T' selenides and tellurides depart from this scenario due to the momentum mismatch between states in the lead and channel. In semiconducting channels, the large Schottky barriers degrade the electrical contacts. Around band edges, contact resistance values are about an order of magnitude lower than those obtained experimentally suggesting that doping and phase-engineering could be employed to overcome this issue. We predict that transport regime in these junctions shifts from thermionic emission to tunneling for channels shorter than 3 nm at room temperature. We also discuss the presence of states at the metal/semiconductor interfaces. By underpinning mechanisms to control the contact resistance in heterogeneous two-dimensional materials, this work proves valuable towards the development of devices suitable for optoelectronics and phase-change materials applications.