First-principles study on structural, electronic and optical properties of perovskite solid solutions KB<sub>1−x</sub>Mg<sub>x</sub>I<sub>3</sub> (B = Ge, Sn) toward water splitting photocatalysis
Chol-Hyok Ri, Yun-Sim Kim, Un-Gi Jong, Yun-Hyok Kye, Se-Hun Ryang, Chol‐Jun Yu
Abstract
(B = Ge, Sn) is found to have the most promising band edge alignment with respect to the water redox potentials with different pH values, motivating experimentalists to synthesize them.
Topics & Concepts
Solid solutionPerovskite (structure)OctahedronBand gapWater splittingConfiguration entropyChemistryLattice constantElectronic band structureHybrid functionalElectronic structureMaterials scienceThermodynamicsChemical physicsCondensed matter physicsComputational chemistryCrystallographyCrystal structureDensity functional theoryPhysicsPhotocatalysisOpticsBiochemistryCatalysisOrganic chemistryDiffractionPerovskite Materials and ApplicationsAdvanced Photocatalysis Techniques2D Materials and Applications