Perovskite oxide shows potential for cleaner green energy

Rohan Mishra, assistant professor of mechanical engineering & materials science in the McKelvey School of Engineering, led an interdisciplinary, international team that discovered the new semiconductor, which is made up of potassium, barium, tellurium, bismuth and oxygen (KBaTeBiO6). The lead-free double perovskite oxide was one of an initial 30,000 potential bismuth-based oxides. Their work has been published in Chemistry of Materials.

Using materials informatics and quantum mechanical calculations on one of the world’s fastest supercomputers, Arashdeep Singh Thind, a doctoral student in Mishra's lab based at Oak Ridge National Laboratory, found KBaTeBiO6 to be the most promising out of the 30,000 potential oxides.

"We found that this looked to be the most stable compound and that it could be synthesised in the lab," Mishra said in a statement. "More importantly, whereas most oxides tend to have a large band, we predicted the new compound to have a lower band gap, which is close to the halide perovskites, and to have reasonably good properties."