First-principles based simulations of electronic transmission in ReS(2)/WSe(2) and ReS(2)/MoSe(2) type-II vdW heterointerfaces

Electronic transmission in monolayer ReS[Formula: see text] and ReS[Formula: see text] based van der Waals (vdW) heterointerfaces are studied here. Since ReS[Formula: see text] /WSe[Formula: see text] and ReS[Formula: see text] /MoSe[Formula: see text] 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[Formula: see text] /WSe[Formula: see text] and ReS[Formula: see text] /MoSe[Formula: see text] channels and compare the near-equilibrium conductance values. Single layer distorted 1T ReS[Formula: see text] 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[Formula: see text] . Therefore, this work is further extended to investigate the role of clusterized ‘Re’ atoms in electronic transmission.