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Halides are compounds of halogens – fluorine, chlorine, bromine and iodine – with atoms of external elements including metals. A subclass of those is two-dimensional halides known for high strength and unique optoelectronic characteristics due to their dimensions and large surface area, making them useful in manufacturing transistors and solar cells.
Information on 2D halide compounds will be available from the database compiled by researchers at the Ufa University of Science and Technology and the Belarusian State University of Informatics and Radioelectronics. With QM simulation used in its design, atomic interactions in each particular compound can be characterised and its physical properties defined. The open access database is not only intended for international researchers but is also adapted for artificial intelligence, enabling it to use target physical properties to identify a relevant material structure.
The project team also found that some 2D halide compounds are capable of decomposing water into oxygen and hydrogen under sunlight. In particular, the zinc-chlorine-iodine and zinc-bromine-iodine compounds can convert solar energy to hydrogen with 22% efficiency. It means that 100 W of solar power will be sufficient to produce H2 with the energy capacity of 22 W. This is well within the efficiency range of 10% to 30% typical of most electrolysers.
“Going forward we are looking for opportunities to use those halides in other applied fields. For example, they can form efficient coating layers for tandem solar cells. Due to high photosensitivity of the compounds such layers will prevent charge leakage, thereby increasing solar-to-electricity conversion efficiency,” says research team member Andrei Kistanov, Cand. Sc. Physics and Mathematics, as cited by the Russian Science Foundation.
