Elucidating the Impact of Chalcogen Content on the Photovoltaic Properties of Oxychalcogenide Perovkskites NaMO3-xQx (M=Nb,Ta, and Q=S,Se,Te).
Chemphyschem 2017 Nov 16. Epub 2017 Nov 16.
Hamad Bin Khalifa University, Qatar Environment and Energy Research Institute, Qatar Environment and Energy Research Institute, P. O. Box 5825, 000, Doha, QATAR.
In the quest for non-toxic and stable perovskites for solar cells, we conduct a systematic study of the effect of chalcogen content in oxychalcogenide perovskite using density functional theory (DFT) and quasi-particle perturbation theory. We explore the changes in the electronic structure due to the substitution of O atoms in NaNbO 3 and NaTaO 3 perovskite structures with various chalcogen (S, Se, Te) at different concentrations. Interestingly, the introduction of the chalcogen atoms results in a drastic reduction of the electronic band gap, making some of them fall within the visible range of the solar spectrum. Read More