Solar cells based on lead-halide perovskites are currently the fastest-growing photovoltaics technology in terms of research and development. In just a few years the power conversion efficiency of solar cells based on this class of materials has rapidly increased from an initial promising value of about 10% to over 23%. For deployment on a large scale, the two main challenges to be addressed are the material stability and the toxicity of lead.

Perovskites have a multitude of crystallographic configurations and substituents that potentially offer promises for enhanced device performance while resolving concerns of stability and toxicity. However, the alternatives to lead must fulfill very stringent optoelectronics properties to match the performance of lead-halide perovskites. In this project, we attempt to address these materials challenges by rational computational design with an emphasis on alternatives to lead.

The main objective of the project is to look for alternatives for lead perovskites by substituting the lead with other rationally chosen metals. The application of recently developed efficient DFT method in our group will be extended to beyond Pb and Sn. The outcome of the work will identify suitable lead free materials and provides a basis for large scale high throughput computational screening over the entire periodic table of lead-free perovskites for solar cell applications.