--This project is inactive--

Project Name: Theoretical Design and Discovery of the Most Promising Previously Overlooked Hybrid Perovskites Compounds
Funding Opportunity: PVRD-SIPS
SETO Subprogram: Photovoltaics
Location: Boulder, CO
Award Amount: $225,000
Awardee Cost Share: $25,000
Project Investigator: Alex Zunger

This project uses theoretical design to discover promising prospects for stable and lead-free hybrid perovskite compounds. Through materials design, the work aims to improve trial-and-error approaches to materials optimization through the computational evaluation of new material compositions and their optical and electronic properties.

Approach

The research team will screen a group of approximately 100 materials by theoretically examining molecules and atoms, overcoming instability problems and the presence of toxic lead while optimizing key material properties. They will also study defects in cell compounds to determine if there are any detrimental defects and if they have appropriate doping capabilities. This will allow them to develop a theoretical methodology as a resource for materials and device development.

Innovation

The project will develop computational methods to rapidly predict new perovskite materials with desired properties. Using high-powered computer screening techniques, the team can down-select the best possible materials from hundreds that are predicted, not yet discovered, or overlooked. These are complicated approaches to scientific discovery that have taken decades to develop and perfect. This approach leapfrogs older tactics to make the next generation of materials design a reality.