New van der Waals Heterostructures Based on Borophene and Rhenium Sulfide/Selenide for Photovoltaics: An Ab Initio Study

Abstract

One of the urgent tasks of modern materials science is the search for new materials with improved optoelectronic properties for various applications of optoelectronics and photovoltaics. In this paper, using ab initio methods, we investigate the possibility of forming new types of van der Waals heterostructures based on monolayers of triangulated borophene, and monolayers of rhenium sulfide (ReS), and rhenium selenide (ReSe2), and predict their optoelectronic properties. Energy stable atomic configurations of borophene/ReS2 and borophene/ReSe2 van der Waals heterostructures were obtained using density functional theory (DFT) calculations in the Siesta software package. The results of calculating the density of electronic states of the obtained supercells showed that the proposed types of heterostructures are characterized by a metallic type of conductivity. Based on the calculated optical absorption and photocurrent spectra in the wavelength range of 200 to 2000 nm, it is found that borophene/ReS2 and borophene/ReSe2 heterostructures demonstrate a high absorption coefficient in the near- and far-UV(ultraviolet) ranges, as well as the presence of high-intensity photocurrent peaks in the visible range of electromagnetic radiation. Based on the obtained data of ab initio calculations, it is predicted that the proposed borophene/ReS2 and borophene/ReSe2 heterostructures can be promising materials for UV detectors and photosensitive materials for generating charge carriers upon absorption of light.

Keywords

• van der Waals heterostructures
• ab initio methods
• density functional theory
• triangulated borophene
• rhenium sulfide
• rhenium selenide