Understanding the evolution of double perovskite band structure upon dimensional reduction
Bridget A. Connor, Alexander C. Su, Adam H. Slavney, Linn Leppert, Hemamala I. Karunadasa
Abstract
= 1 limit. Importantly, these insights also allow us to make the general prediction that direct → indirect or indirect → direct bandgap transitions in the monolayer limit are most likely in double perovskite compositions that involve participation of metal d orbitals at the band edges or that have no metal-orbital contributions to the valence band, laying the groundwork for the targeted realization of this phenomenon.
Topics & Concepts
Band gapAntibonding molecular orbitalAtomic orbitalElectronic band structureCondensed matter physicsDirect and indirect band gapsPerovskite (structure)Valence (chemistry)Materials scienceChemical physicsChemistryCrystallographyPhysicsQuantum mechanicsElectronOrganic chemistryPerovskite Materials and Applications2D Materials and ApplicationsAdvanced Photocatalysis Techniques