Study of Electronic and Optical Properties of Bulk and Monolayer Vanadium Di-Sulfide for Energy Storage Devices

Abstract

In this study, the WIEN2k code implementation of the density functional theory (DFT) approach was used to examine the structural, electronic, and optical characteristics of bulk and monolayer VS2 material. For both bulk and monolayer VS2 material, we calculated the various properties including density of states, band-structure, and dielectric functions using the generalised gradient approximation (GGA). This method gives better results for the structural parameters and shows that monolayer VS2 is more favorable for energy storage devices. Additionally, we report the growth of the bulk and monolayer VS2 crystals using a chemical vapor deposition system. It was also found the crystal growth of monolayer VS2 started at the growth temperature of 690 °C. Bulk VS2 crystal growth also performed in this study. Raman spectroscopy shows a peak intensity started at 385 cm-1 for monolayer VS2 growth crystal at 690 °C. These observations show monolayer VS2 material is more suitable for energy storage devices. © 2023 IEEE.