First-principles based simulations of electronic transmission in ReS$_{2}$/WSe$_{2}$ and ReS$_{2}$/MoSe$_{2}$ type-II vdW heterointerfaces

TL;DR

This study uses first-principles simulations to analyze electronic transmission in ReS₂-based heterostructures, revealing how interlayer coupling and structural anisotropy influence charge transport for infrared photodetection applications.

Contribution

It provides a detailed theoretical analysis of ReS₂ heterointerfaces using DFT and NEGF, highlighting the impact of anisotropy and Re atom clustering on electronic transmission.

Findings

Interlayer coupling affects transmission spectra.

Structural anisotropy leads to orientation-dependent transport.

Re atom clustering influences electronic conduction.

Abstract

Electronic transmission in monolayer ReS$_{2}$ and ReS$_{2}$ based van der Waals (vdW) heterointerfaces are studied here. Since ReS$_{2}$/WSe$_{2}$ and ReS$_{2}$/MoSe$_{2}$ type-II vdW heterostructures are suitable for near infrared (NIR)/short-wave infrared (SWIR) photodetection, the role of interlayer coupling at the heterointerfaces is examined in this work. Besides, a detailed theoretical study is presented employing density functional theory (DFT) and nonequilibrium Green's function (NEGF) combination to analyse the transmission spectra of the two-port devices with ReS$_{2}$/WSe$_{2}$ and ReS$_{2}$/MoSe$_{2}$ channels and compare the near-equilibrium conductance values.Single layer distorted1T ReS$_{2}$ exhibits formation of parallel chains of 'Re' - 'Re' bonds, leading to in-plane anisotropy. Owing to this structural anisotropy, the charge carrier transport is very much orientation dependent in ReS$_{2}$. Therefore, this work is further extended to investigate the role of clusterized 'Re' atoms in electronic transmission.