Layered manganese oxide as a bifuntional material for capturing sunlight and catalyzing water splitting: Theory and simulation

We show for the first time how to tune the band gap by changing the ions in a layered material. The indirect band gap (E_g^I) can be tuned from 2.3 eV to 2.6 eV by changing the cations in the interlayer. Addnl., the direct band gap (E_g) can be changed from 2.6 eV to 3.0 eV. This study shows a new strategy for tuning the band gap of layered materials with the possibility of serving as well as catalyst, resembling photosynthesis.