Intricate modulation of interlayer coupling at GO/MoSe2 interface: application in time-dependent optics and device transport

TL;DR

This study explores how controlling interlayer coupling in GO/MoSe2 heterostructures affects their optical and electronic properties, with implications for device performance and sensing applications.

Contribution

It demonstrates a novel method of modulating doping dynamics via layer rotation and ligand variation, supported by first-principles and quantum transport calculations.

Findings

Interlayer coupling influences magnetic behavior.

Optical anisotropy and exciton effects are observed.

Device performance varies with contact type.

Abstract

In GO/MoSe2 semiconductor heterostructure, we have demonstrated a subtle control on the doping dynamics by modulating interlayer coupling through the combination of strain-reducing relative rotation of the constituting layers and variation of ligand type and concentration. By first-principles calculations incorporating spin-orbital coupling, we have investigated the impact of variable interlayer coupling in introducing non-collinear magnetic behaviour in the heterostructure. The outcome of varying carrier type and their respective concentrations are investigated by static as well as time dependent density functional calculations, which indicates presence of optical anisotropy and time-dependent optical phenomena like exciton quenching and band-gap renormalization. Performance of such heterostructures as channel material in devices with top and edge metal contacts is analyzed. Our self-consistent quantum transport calculations have evinced that the nature of interface-induced variation in doping is extrapolated for devices only in the case of top contacts. The edge contact, although exhibits a better transmission, are inefficient for sensing the ligand-induced doping modulation introduced via vertical inter-layer charge transfer.