Interlayer Resistance of Misoriented MoS2

TL;DR

This paper investigates how misorientation angles in MoS2 affect interlayer resistance, revealing that resistance increases with supercell size and that hole conduction is less affected by misorientation than electron conduction.

Contribution

It provides a detailed analysis of the interlayer resistance dependence on misorientation angle in MoS2 using density functional theory and Green's function methods, which was previously unknown.

Findings

Interlayer resistance increases with supercell lattice constant.

Hole conduction is less sensitive to misorientation than electron conduction.

Rotation between n-type and p-type regions suppresses electron current significantly.

Abstract

Interlayer misorientation in transition metal dichalcogenides alters the interlayer distance, the electronic band structure, and the vibrational modes, but, its effect on the interlayer resistance is not known. This work analyzes the coherent interlayer resistance of misoriented 2H-MoS2 for low energy electrons and holes as a function of the misorientation angle. The electronic interlayer resistance monotonically increases with the supercell lattice constant by several orders of magnitude similar to that of misoriented bilayer graphene. The large hole coupling gives low interlayer hole resistance that weakly depends on the misorientation angle. Interlayer rotation between an n-type region and a p-type region will suppress the electron current with little effect on the hole current. We estimate numerical bounds and explain the results in terms of the orbital composition of the bands at high symmetry points. Density functional theory calculations provide the interlayer coupling used in both a tunneling Hamiltonian and a non-equilibrium Green function calculation of the resistivity.