Project Name: Isovalent Alloying and Heterovalent Substitution for Super-Efficient Halide Perovskite Photovoltaic Solar Cells
Funding Opportunity: PVRD2
SETO Subprogram: Photovoltaics
Location: Boulder, CO
SETO Award Amount: $225,000
Awardee Cost Share: $25,000
Principal Investigator: Alex Zunger

The primary goal of this early-stage research is to apply solid state and semiconductor knowledge to improve understanding, design, and optimization of isovalent alloys of single halide perovskites. In addition, the research team is examining next-generation double perovskites, in which element pairs are replaced by heterovalent pairs. The theory of alloys, defects, novel materials, and materials-by-design is leveraged to remove limitations in the use of isovalent perovskite alloys and heterovalent substitution of halide perovskites in photovoltaic devices.

While the current approach of preparing alloyed perovskite solar cells overcomes some of the limitations of individual single-perovskite components, the lack of fundamental knowledge of isovalent alloying of halide perovskites creates limitations to their long-term stability. The research team is using quantum mechanical calculations and validating theoretical findings with experiments to drive significant improvements and innovative discoveries in the perovskites field.

This project will use first-principles calculations to uncover optimal band gaps, stability, and nonlinearities in both isovalent and heterovalent perovskite structures. This will help to identify specific stable compounds that have a high-impact potential for lowering costs, increasing efficiency, and enhancing the reliability of halide perovskite solar cells.