First-principles based simulations of electronic transmission in ReS${}_2$/WSe${}_2$ and ReS${}_2$/MoSe${}_2$ type-II vdW heterointerfaces

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.

18 pages // 10 figures (main manuscript) + 3 figures (supporting information)