Cottrell Scholar Awards - 2017
Novel Approaches to the Computational Understanding and Prediction of Perovskite Dopant Environments and Distortive Modes
Perovskite is an earth-abundant mineral first discovered in the Ural Mountains of Russia in 1839. Materials with the perovskite structure have a lot going for them in current research and technology circles.
These compounds — chemical formula ABX3, where A, B, and X can be a wide variety of elements — are notable for their structural, compositional, and functional flexibility. They have demonstrated high efficiencies in generating electricity directly from sunlight. Depending on how they are “doped” with additional elements and placed in environments of varying temperatures, perovskite compounds are also of growing interest to makers of advanced computer chips and superconductors.
Unfortunately, when using computers to predict the performance of doped perovskite compounds, it is difficult to strike the right balance between accuracy and the amount of computing power needed.
Robert F. Berger, a chemist at Western Washington University, has received a prestigious grant from Research Corporation for Science Advancement (RCSA) to develop new computational approaches to understand the driving forces of energy stability in perovskite-derived materials.
“Our research blends geometric intuition and modern density functional theory calculations to develop new approaches to understand the driving forces of energetic stability in perovskite-derived materials,” Berger said.
Specifically he hopes to improve on calculations predicting how doped and distorted perovskite compounds are likely to behave, both in structural stability and ability to conduct electrons.
Berger’s work is funded by an RCSA Cottrell Scholar Award, which also requires the recipient to advance the quality of science education. He said he intends to do that by creating online learning modules that combine mathematical equations and illustrations “in ways that are not typically seen in existing lessons, for use in an undergraduate quantum chemistry course.”