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Solar and LEDs material designed by Supercomputer

Engineers at the University of California San Diego are using a supercomputer to design materials with prospects to improve solar cells and LEDs – finding 13 of the former and 23 of the latter
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Solar and LED:They have an inorganic framework housing organic cations and show material properties that are not found in organic or inorganic materials alone, according to UCSD, which points out that hybrid halide perovskites – the promising solar cell materials, are a sub-class of this group – but are proving difficult to stabilise aganist atmospheric damage, and many contain Pb.types of hybrid halide semiconductor, would be stable and exhibit excellent optoelectronic properties.

The project aim is to find stable Pb-free solar opto-semiconductors.“We are looking past perovskite structures to find a new space to design hybrid semiconductor materials for optoelectronics,” sais Professor Kesong Yang.

The team started by searching the AFLOW and The Materials Project quantum materials databases, analysing compounds chemically similar to Pb halide perovskites – finding 24 structures to use as templates for generating hybrid organic-inorganic materials.Performing quantum mechanics calculations on these created 4,507 hypothetical hybrid halide compounds.

Data mining and data screening on this hypothetical resource, said the university, was what identified 13 candidates for solar cell materials and 23 candidates for UCSD-computational-design-hybrid-halidesLEDs.

It took several years to develop a complete software framework equipped with data generation, data mining and data screening algorithms for hybrid halide materials and, said the university, a great deal of effort to make the software framework work with the software used for high-throughput calculations. “A high-throughput study of organic-inorganic hybrid materials is not trivial,” said Yang.

The same approach is now going to be applied to other crystal structures, seeking better solar cell and LED materials and, using new data-mining modules, functional materials for spintronics.

The project used UCSD’s Comet computer, and the work is described in ‘High-throughput computational design of organic–inorganic hybrid halide semiconductors beyond perovskites for optoelectronics‘ in the journal Energy & Environmental Science.

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