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 MoS2 zigzag nanoribbons under a butadiene (C4H6) atmosphere, as this compound has been used to obtain MoS2 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 MoS2 considerably modify its transport properties.
@article{arxiv.2301.09581,
title = {Electronic transport properties of MoS$_2$ nanoribbons embedded on butadiene solvent},
author = {Armando Pezo and Matheus P. Lima and Marcio Costa and Adalberto Fazzio},
journal= {arXiv preprint arXiv:2301.09581},
year = {2023}
}