Designing electrical contacts to MoS$_2$ monolayers: A computational study

TL;DR

This computational study investigates how different metal contacts affect electron injection in MoS$_2$ monolayers, revealing that gold is inefficient and proposing titanium as a better alternative for nanoelectronic applications.

Contribution

The paper provides ab initio calculations of MoS$_2$/metal contacts, highlighting the importance of contact material choice and identifying titanium as a promising electrode.

Findings

Gold contacts are inefficient for electron injection into MoS$_2$

Titanium shows better electronic compatibility as a contact material

Contact nature significantly influences MoS$_2$ device performance

Abstract

Studying the reason, why single-layer molybdenum disulfide (MoS$_2$) appears to fall short of its promising potential in flexible nanoelectronics, we found that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of MoS$_2$/metal contacts, we performed ab initio density functional theory calculations for the geometry, bonding and electronic structure of the contact region. We found that the most common contact metal (Au) is rather inefficient for electron injection into single-layer MoS$_2$ and propose Ti as a representative example of suitable alternative electrode materials.