Revisiting the band gap problem in bulk Co <sub>3</sub> O <sub>4</sub> and its isostructural Zn and Al derivatives through the lens of theoretical spectroscopy
Anneke Dittmer, Tiago Leyser da Costa Gouveia, Kantharuban Sivalingam, Serena DeBeer, Frank Neese, Dimitrios Maganas
Abstract
In this work, a systematic computational investigation of the optical band gap (BG) problem of Co 3 O 4 is carried out on the basis of the embedded cluster approach in combination with a series of particle/hole and wavefunction-based approaches.
Topics & Concepts
IsostructuralLens (geology)SpectroscopyBand gapMaterials scienceCrystallographyChemistryOpticsOptoelectronicsPhysicsQuantum mechanicsCrystal structureCopper-based nanomaterials and applicationsCatalytic Processes in Materials ScienceZnO doping and properties