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

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.

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