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 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 of the substrate. 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 a wide range of Infra-red to visible (IR-Vis) spectrum from 400 to 2500 nm. With an inherent effective separation and migration of photo-generated charge carriers, this 1D/2D assembly can additionally be utilized in green energy harvesting.

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 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 of the substrate. 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 a wide range of Infra-red to visible (IR-Vis) spectrum from 400 to 2500 nm. With an inherent effective separation and migration of photo-generated charge carriers, this 1D/2D assembly can additionally be utilized in green energy harvesting.

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 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 of the substrate. 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 a wide range of Infra-red to visible (IR-Vis) spectrum from 400 to 2500 nm. With an inherent effective separation and migration of photo-generated charge carriers, this 1D/2D assembly can additionally be utilized in green energy harvesting.

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 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 of the substrate. 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 a wide range of Infra-red to visible (IR-Vis) spectrum from 400 to 2500 nm. With an inherent effective separation and migration of photo-generated charge carriers, this 1D/2D assembly can additionally be utilized in green energy harvesting.