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arXiv · 1507.00356

A tight-binding model for MoS$_2$ monolayers

E. Ridolfi·D. Le·T. S. Rahman·E. R. Mucciolo·C. H. Lewenkopf
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Abstract

We propose an accurate tight-binding parametrization for the band structure of MoS$_2$ monolayers near the main energy gap. We introduce a generic and straightforward derivation for the band energies equations that could be employed for other monolayer dichalcogenides. A parametrization that includes spin-orbit coupling is also provided. The proposed set of model parameters reproduce both the correct orbital compositions and location of valence and conductance band in comparison with ab initio calculations. The model gives a suitable starting point for realistic large-scale atomistic electronic transport calculations.

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E. Ridolfi, D. Le, T. S. Rahman, E. R. Mucciolo, C. H. Lewenkopf. 2015-07-01. A tight-binding model for MoS$_2$ monolayers. https://doi.org/10.1088/0953-8984/27/36/365501

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