ab-initio and experimental investigations of the physical properties of cobalt Sulfides

Abstract

This work used both computational and experimental techniques to investigate different cobalt sulphide phases. In this study preconceived notions about the magnetic properties of compounds CoS₂ and discovered metallic and half-metallic behaviour of the several phases through Quantum ESPRESSO simulations. Co₉S₈ was synthesised experimentally with a hexagonal structure and a particle size of about 22 nm. It demonstrated an indirect band gap and more than 60% optical transmittance. These results provide important new information about the potential uses of cobalt sulphides in solar cells, energy storage, catalysis, and medicine