Exploring optoelectronic and photocatalytic properties of X <sub>2</sub> AgBiY <sub>6</sub> (X = NH <sub>4</sub> , PH <sub>4</sub> , AsH <sub>4</sub> , SbH <sub>4</sub> and Y = Cl, Br): a DFT study
Sardar Mohsin Ali, M. Usman Saeed, Hosam O. Elansary, Y. Saeed
Abstract
(1.440 eV) revealed their indirect character, demonstrating that they are suitable contenders for visible light solar-cell (SC) technology. Properties like the refractive index, light absorption, reflection, and dielectric constant are all explained in terms of the optical ranges. Within the wavelength range of 620-310 nm, the maximum absorption band has been identified. Additionally, we discover that all chemicals investigated herein have photocatalytic capabilities that can be used to efficiently produce hydrogen at cheap cost using solar water splitting by photocatalysts. In addition, the stability of the compounds was examined using the calculation of mechanical properties.
Topics & Concepts
Ab initioChemistryAb initio quantum chemistry methodsCrystallographyPhysical chemistryInorganic chemistryMaterials scienceMoleculeOrganic chemistryInorganic Fluorides and Related CompoundsInorganic Chemistry and MaterialsPerovskite Materials and Applications