Electronic transport properties of MoS$_2$ nanoribbons embedded on butadiene solvent

TL;DR

This study explores how exposure to butadiene molecules affects the electronic transport in MoS$_2$ nanoribbons, revealing significant modulation and suppression of currents due to edge interactions, with implications for nanoelectronic applications.

Contribution

It provides a detailed theoretical analysis of how butadiene molecules influence the transport properties of MoS$_2$ nanoribbons, highlighting the sensitivity of edge states and the impact of molecular anchoring.

Findings

Butadiene molecules suppress electronic currents in MoS$_2$ nanoribbons.

Edge states in MoS$_2$ are highly sensitive to chemical environment.

Molecular anchoring causes backscattering and modulates transport properties.

Abstract

Transition metal dichalcogenides (TMDCs) are promising materials for applications in nanoelectronics and correlated fields, where their metallic edge states play a fundamental role in the electronic transport. In this work, we investigate the transport properties of MoS$_2$ zigzag nanoribbons under a butadiene (C$_4$H$_6$) atmosphere, as this compound has been used to obtain MoS$_2$ flakes by exfoliation. We use density functional theory combined with non-equilibrium Green's function techniques, in a methodology contemplating disorder and different coverages. Our results indicate a strong modulation of the TMDC electronic transport properties driven by butadiene molecules anchored at their edges, producing the suppression of currents due to a backscattering process. Our results indicate a high sensitivity of the TMDC edge states. Thus, the mechanisms used to reduce the dimensionality of MoS$_2$ considerably modify its transport properties.