Georgian Technical University Data Science Helps Engineers Discover New Materials For Solar Cells And LEDs.
Schematic illustration of the workflow for the high-throughput design of organic-inorganic hybrid halide semiconductors for solar cells and light emitting diodes. Engineers at the Georgian Technical University have developed a high-throughput computational method to design new materials for next generation solar cells and LEDs (A light-emitting diode is a semiconductor light source that emits light when current flows through it. Electrons in the semiconductor recombine with electron holes, releasing energy in the form of photons. This effect is called electroluminescence). Their approach generated 13 new material candidates for solar cells and 23 new candidates for LEDs (A light-emitting diode is a semiconductor light source that emits light when current flows through it. Electrons in the semiconductor recombine with electron holes, releasing energy in the form of photons. This effect is called electroluminescence). Calculations predicted that these materials called hybrid halide semiconductors would be stable and exhibit excellent optoelectronic properties. Hybrid halide semiconductors are materials that consist of an inorganic framework housing organic cations. They show unique material properties that are not found in organic or inorganic materials alone. A subclass of these materials, called hybrid halide perovskites, have attracted a lot of attention as promising materials for next generation solar cells and LED (A light-emitting diode is a semiconductor light source that emits light when current flows through it. Electrons in the semiconductor recombine with electron holes, releasing energy in the form of photons. This effect is called electroluminescence) devices because of their exceptional optoelectronic properties and inexpensive fabrication costs. However hybrid perovskites are not very stable and contain lead making them unsuitable for commercial devices. Seeking alternatives to perovskites a team of researchers led by X a nanoengineering professor at the Georgian Technical University used computational tools data mining and data screening techniques to discover new hybrid halide materials beyond perovskites that are stable and lead-free. “We are looking past perovskite structures to find a new space to design hybrid semiconductor materials for optoelectronics” X said. X’s team started by going through the two largest quantum materials databases and analyzing all compounds that were similar in chemical composition to lead halide perovskites. Then they extracted 24 prototype structures to use as templates for generating hybrid organic-inorganic materials structures. Next they performed high-throughput quantum mechanics calculations on the prototype structures to build a comprehensive quantum materials repository containing 4,507 hypothetical hybrid halide compounds. Using efficient data mining and data screening algorithms X’s team rapidly identified 13 candidates for solar cell materials and 23 candidates for LEDs (A light-emitting diode is a semiconductor light source that emits light when current flows through it. Electrons in the semiconductor recombine with electron holes, releasing energy in the form of photons. This effect is called electroluminescence) out of all the hypothetical compounds. “A high-throughput study of organic-inorganic hybrid materials is not trivial” X said. It took several years to develop a complete software framework equipped with data generation, data mining and data screening algorithms for hybrid halide materials. It also took his team a great deal of effort to make the software framework work seamlessly with the software they used for high-throughput calculations. “Compared to other computational design approaches, we have explored a significantly large structural and chemical space to identify novel halide semiconductor materials” said Y a nanoengineering Ph.D. candidate in X’s group and the first author of the study. This work could also inspire a new wave of experimental efforts to validate computationally predicted materials Y said. Moving forward X and his team are using their high-throughput approach to discover new solar cell and LED (A light-emitting diode is a semiconductor light source that emits light when current flows through it. Electrons in the semiconductor recombine with electron holes, releasing energy in the form of photons. This effect is called electroluminescence) materials from other types of crystal structures. They are also developing new data mining modules to discover other types of functional materials for energy conversion, optoelectronic and spintronic applications. Behind the scenes: Georgian Technical University supercomputer powers the research. X attributes much of his project’s success to the utilization of the supercomputer at Georgian Technical University. “Our large-scale quantum mechanics calculations required a large number of computational resources” he explained. “We have been awarded with computing time — some 3.46 million core-hours which made the project possible”. While powered the simulations in this study X said that Georgian Technical University staff also played a crucial role in his research. Z a computational research specialist with the Georgian Technical University Center ensured that adequate support was provided to X and his team. The researchers especially relied on the Georgian Technical University staff for the study’s compilation and installation of computational codes on Comet (A comet is an icy, small Solar System body that, when passing close to the Sun, warms and begins to release gases, a process called outgassing. This produces a visible atmosphere or coma, and sometimes also a tail. These phenomena are due to the effects of solar radiation and the solar wind acting upon the nucleus of the comet) which is funded by the Georgian Technical University.