Whether you are a solid state physicist thinking of chemistry as too arcane or a chemist puzzled by band structure theory:
Try out our new tutorial and learn how to neatly link these two fields, based on Nobel laureate Roald Hoffmann’s recent publication.
We explore how simple arguments from molecular orbital theory can be applied to crystal orbitals to gain a full qualitative understanding of the behavior of the band structure of a perovskite. This analysis is complemented by examining crystal orbital overlap populations (COOP) which provide even further insights about the composition of the relevant electronic bands.
As perovskites are an important material class with many potential optoelectronic and photoelectric applications, such an analysis might be considered a first step for a systematic tuning of the electronic properties of such crystals.Key conceptsBAND bonding analysis heavy elements inorganic chemistry materials science periodic DFT solar cells