1D/2D hybrid Te/Graphene and Te/MoS2: multifaceted broadband photonics and green energy applications

TL;DR

This paper investigates hybrid 1D/2D heterojunctions of Tellurene with Graphene and MoS2, demonstrating their potential in broadband photonics and green energy applications through first-principles calculations.

Contribution

It systematically analyzes the structural and electronic properties of 1D/2D heterojunctions, revealing multiple band alignment types dependent on stacking geometry.

Findings

Enables realization of four heterojunction types with different band alignments.

Shows potential for broadband photodetection from IR to visible spectrum.

Demonstrates suitability for green energy harvesting via charge carrier separation.

Abstract

In this letter, we highlight the enhanced functionalization of the electronic and optical properties in the hybrid heterojunction of 1D Tellurene with 2D monolayer of Graphene and MoS2 in both lateral and vertical geometries, having potential applications in the field of photonics and energy harvesting. The structural geometries of the lateral and vertical assemblies are optimized with a comparative and systematic analysis of the energetics of the different positional placement of the 1D system with respect to the hexagonal 2D layer. The 1D/2D coupling of the electronic structure in this unique assembly enables the realization of the four different types of heterojunctions, viz. type I, type II, Z-scheme and Schottky type, with the band-alignments being entirely dependent upon the stacking geometry of 1D Tellurene with respect to the 2D monolayer. With the static and time-dependent first-principles calculations, we indicate the potential applications of these hybrid systems in broadband photo detection and absorption, covering the full range of Infra-red to visible (IR-Vis) spectrum and in green energy harvesting with an effective separation and migration of photo-generated charge carriers.