First-principles based simulations of electronic transmission in ReS2/WSe2 and ReS2/MoSe2 type-II vdW heterointerfaces

Abstract

Abstract Electronic transmission in monolayer ReS $$_{2}$$ 2 and ReS $$_{2}$$ 2 based van der Waals (vdW) heterointerfaces are studied here. Since ReS $$_{2}$$ 2 /WSe $$_{2}$$ 2 and ReS $$_{2}$$ 2 /MoSe $$_{2}$$ 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 $$_{2}$$ 2 /WSe $$_{2}$$ 2 and ReS $$_{2}$$ 2 /MoSe $$_{2}$$ 2 channels and compare the near-equilibrium conductance values. Single layer distorted 1T ReS $$_{2}$$ 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 $$_{2}$$ 2 . Therefore, this work is further extended to investigate the role of clusterized ‘Re’ atoms in electronic transmission.