Electronic and optical properties of 2D metal/semi-metal-ReS2 van der Waals heterostructures from first principles calculations Online publication date: Mon, 24-Oct-2022
by Amretashis Sengupta
International Journal of Nanoparticles (IJNP), Vol. 14, No. 2/3/4, 2022
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.
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