Title: Electronic and optical properties of 2D metal/semi-metal-ReS₂ van der Waals heterostructures from first principles calculations

Authors: Amretashis Sengupta

Addresses: Department of Physics, University of North Bengal, West Bengal – 734 013, India

Abstract: In this work, we present an investigation of bilayer van der Waals heterostructures (vdWh) of two dimensional (2D) ReS₂ with monolayers of Cu, Ag, Sn and Te, with first principles calculations. With density functional theory (DFT), the bilayer 2D heterostructures namely Ag-ReS₂, Cu-ReS₂, Sn-ReS₂ and Te-ReS₂, were studied in detail. Upon structural optimisation of the bilayer vdWh, the electronic properties such as density of states and charge distribution by means of electron localisation function were investigated. Thereafter, the optical properties such as the joint density of states, dielectric function, and absorption of these all 2D (semi) metal-semiconductor heterostructures were also investigated with random phase approximation (RPA) calculations. The results show vdWh to have highly interesting optical properties suitable for wide spectrum optical absorption in an ultra-thin bilayer material, which holds much promise for future device applications, especially in the fields of photovoltaics and optoelectronics.

Keywords: density functional theory; 2D materials; ReS₂; 2D metals; van der Waals heterostructure.

DOI: 10.1504/IJNP.2022.126366

International Journal of Nanoparticles, 2022 Vol.14 No.2/3/4, pp.213 - 225

Received: 18 Oct 2021
Accepted: 09 Feb 2022
Published online: 24 Oct 2022 *

Full-text access for editors Full-text access for subscribers Purchase this article Comment on this article