First principles study and empirical parametrization of twisted bilayer MoS2 based on band-unfolding

Abstract

We explore the band structure and ballistic electron transport in twisted bilayer ${\text{MoS}}_2$ using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the original un-twisted ${\text{MoS}}_2$ bilayer and projected onto an individual layer. The corresponding twist angle dependent indirect bandedges are extracted from the unfolded band structures. Based on a comparison within the same primitive unit cell, an efficient two band effective mass model for indirect conduction and valence valleys is created and parameterized by fitting the unfolded band structures. With the two band effective mass model, transport properties - specifically, we calculate the ballistic transmission in arbitrarily twisted bilayer ${\text{MoS}}_2$.

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• Modeling tunnel field effect transistors - from interface chemistry to non-idealities to circuit level performance
• KPROJ: A Program for Unfolding Electronic and Phononic Bands
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• Electronic structure and transport in materials with flat bands: 2D materials and quasicrystals
• Atomic relaxation and electronic structure in twisted bilayer MoS2 with rotation angle of 5.09 degrees