- US San Diego researchers have found 13 new material candidates for solar cells and 23 new candidates for LEDs
- These hybrid halide semiconductors offer an alternative to perovskite as the latter is not very stable and contain lead
- The team relied on data mining, data screening algorithms to conclude their research findings
- Now, the team is using the high-throughput approach to discover new solar cell and LED materials from other types of crystal structures
On May 22, 2019, the journal Energy & Environmental Science published a research work of University of California (UC) San Diego related to finding 13 new material candidates for solar cells and 23 new candidates for LEDs. The engineers at the university call these materials hybrid halide semiconductors and claim these offer an alternative to perovskites that are not very stable and contain lead.
Kesong Yang, nanoengineering professor at the UC San Diego Jacobs School of Engineering, led the research team in their quest to seek stable and lead-free alternatives to perovskites via computational tools, data mining and data screening techniques.
Using quantum materials databases AFLOW and The Materials Project, the team analysed all compounds similar in chemical composition to lead halide perovskites and extracted 24 prototype structures to use as templates to generate hybrid organic-inorganic materials structures. They then figured a list of 4,507 hypothetical hybrid halide compounds.
Sifting through these using data mining and data screening algorithms, they were able to identify 13 candidates for solar cell materials and 23 for LEDs.
The team hopes their research findings will inspire a ‘new wave of experimental efforts to validate computationally predicted materials’. Now the team is using the high-throughput approach to discover new solar cell and LED materials from other types of crystal structures. Along side they are developing new data mining modules to discover other types of functional materials for energy conversion, optoelectronic and spintronic applications.
The title of the paper published in Energy & Environmental Science is “High-throughput computational design of organic-inorganic hybrid halidesemiconductors beyond perovskites for optoelectronics.”
In March 2019, data science, experimental methods and Theta supercomputer helped researchers at Argonne National Laboratory and University of Cambridge to identify 5 high-performing, low-cost dye materials for dye-sensitized solar cells (see Supercomputer For New Materials For Solar Cells).