7/8/2020 Joseph Park, Illinois ECE
Supported by the NSF CAREER Program, Illinois ECE Assistant Professor Can Bayram and PhD candidate Yi-Chia Tsai are using supercomputers to explore the crystal structure of new materials that could potentially make LED lighting even brighter and more affordable.
Written by Joseph Park, Illinois ECE
Illinois ECE Assistant Professor Can Bayram and PhD candidate Yi-Chia Tsai are using supercomputers to further understand the crystal structure of new materials that could potentially make LED lighting even brighter and more affordable. Bayram and Tsai's January 2020 study in the chemistry journal ACS Omega indicated a brighter future for cubic III-nitrides in photonic and electronic devices.
Bayram's lab builds both newly discovered crystals atom by atom and simulates their creations so that they can compare theories with their experiments.
In an article from the Texas Advanced Computing Center (TACC) at the University of Texas at Austin, Bayram highlighted the challenges of modeling compound semiconductors such as gallium nitride because of their compound properties, unlike elemental semiconductors like silicon or germanium.
"In a unit cell sketch of a crystallography class, Al and Ga atoms are interchangeable but not so in our computational research," Bayram explained.
"We simulate the unit cell to save computational resources and use proper boundary conditions to infer the entire material properties. Thus, we had to simulate all possible unit cell combinations and infer accordingly — this approach gave the best computational matching to the experimental ones."
The next stage in their research is to understand the impact of impurities in new materials and how to effectively dope the new material. The researchers will continue searching for the best elemental dopants for experimental realization of dosages.
Bayram and Tsai were awarded supercomputer allocations by the Extreme Science and Engineering Discovery Environment (XSEDE), a single virtual system funded by the NSF for sharing resources, data, and expertise.
The study, "Band Alignments of Ternary Wurtzite and Zincblende III-Nitrides Investigated by Hybrid Density Functional Theory," was published in the journal ACS Omega on January 30, 2020. Their work is supported by the National Science Foundation Faculty Early Career Development (CAREER) Program.
Read more from TACC here.