Photocatalysis promises an efficient conversion of abundant solar energy into usable chemical energy. Polyheptazine imides have some key structural and functional twists that make them especially interesting for photocatalysis. So far, there is only limited knowledge about how structural changes affect the electronic and optical properties of the many material candidates in this class. A team led by researchers from the Center for Advanced Systems Understanding (CASUS) at HZDR has now presented a reliable and reproducible theoretical method to solve this challenge that was confirmed by measurements done on genuine candidate materials.
