Understanding Band Structures – “Mirrors of Bonding” in Perovskite Crystals

Band structures are a widely used tool in solid state physics and materials science to analyze the electronic structure of crystalline materials. However, the band structure of materials relevant for actual applications are often rather complex and difficult to understand.

Nobel laureate Roald Hoffmann has been advocating the use of chemical bonding concepts in the solid state since many decades and to that extent he finds the analysis and visualization tools in the Amsterdam Modeling Suite very useful. In a recent study with BAND he demonstrates that the electronic structure of materials beyond simple toy systems can be easily understood using crystal orbital overlap populations (COOP) with simple arguments from molecular orbital theory.

This publication thereby aims not only at bridging the gap between the concepts used in chemistry and solid state physics but also provides a solid starting point for systematically tuning the electronic properties of perovskites, a materials class with great potential for future solar cells and many other optoelectronic applications.

Tutorial: perovskite bonding insights with COOP

Do you want to gain detailed understanding of bonding in perovskites, too? Follow the tutorial, based on the JACS paper by Goesten & Hoffmann, to guide you through setting up the calculations, visualizing and analyzing the results.

Do you want try for yourself? Request a free 30-day evaluation for the whole Amsterdam Modeling Suite.

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Maarten G. Goesten and Roald Hoffmann, Mirrors of Bonding in Metal Halide Perovskites, J. Am. Chem. Soc. 140, 12996-13010 (2018)

Key concepts