Structure of the water-splitting photocatalyst oxysulfide α-LaOInS<sub>2</sub> and <i>ab initio</i> prediction of new polymorphs
Houria Kabbour, Adlane Sayede, Sébastien Saitzek, Gauthier Lefèvre, Laurent Cario, Martine Trentesaux, Pascal Roussel
Abstract
O octahedra leading to both O-2p and S-3p hybridized with indium states in the vicinity of the Fermi level. Ab initio structure prediction shows the stability of such heteroleptic environments and points to other hypothetical polymorphs.
Topics & Concepts
OctahedronAb initioPhotocatalysisCrystallographyWater splittingIndiumAb initio quantum chemistry methodsIonMaterials scienceVisible spectrumComputational chemistryChemistryChemical physicsCrystal structureMoleculeCatalysisOptoelectronicsOrganic chemistryBiochemistryAdvanced Photocatalysis TechniquesChalcogenide Semiconductor Thin FilmsInorganic Chemistry and Materials