<i>Ab initio</i> study of electronic, elastic, thermodynamic, photocatalytic properties of double antiperovskite, Cs <sub>6</sub> AgBiX <sub>2</sub> (X = Cl, Br, I)
Laraib Sajid, M. Usman Saeed, S. H. Mashadi, S. Abid, Shamiala Pervaiz, Zeeshan Ali, Yousef Mohammed Alanazi, Aziz-Ur-Rahim Bacha, Y. Saeed
Abstract
, suggest their potential for solar cell applications. Moreover, our photocatalytic results suggest that these materials have high oxidizing capacity that can be used to efficiently produce oxygen cheaply using solar water splitting.
Topics & Concepts
AntiperovskiteAb initioPhotocatalysisMaterials scienceElectronic structureThermodynamicsPhysical chemistryAb initio quantum chemistry methodsComputational chemistryChemistryNanotechnologyPhysicsOrganic chemistryCatalysisMoleculeLayer (electronics)NitrideThermal Expansion and Ionic ConductivityPerovskite Materials and ApplicationsAdvanced Battery Materials and Technologies