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Georgia Tech Engineers Simulate Solar Cell Work Using XSEDE-Allocated Supercomputers

Perovskite research shows promise for future inexpensive, efficient solar options

Four lead-free perovskites were simulated using Comet at the San Diego Supercomputer Center and Stampede2 at the Texas Advanced Computing Center. These simulations show that these materials exhibit promising features for solar energy options. They are now being synthesized for further investigation. Credit: H. Tran, et al, Georgia Institute of Technology; and V. Ngoc Tuoc, Hanoi University of Science and Technology

 

By Kim Bruch, San Diego Supercomputer Center (SDSC)

Solar energy has become a popular renewable source of electricity around the world with silicon serving as the primary source due to its efficiency and stability. Because of silicon's relatively high cost, hybrid organic-inorganic perovskites (HOIPs) have emerged as a lower-cost – and highly efficient option – for solar power, according to a recent study by Georgia Institute of Technology (Georgia Tech) researchers.

The name perovskite refers not only to a specific mineral found in Russia's Ural Mountains (CaTiO3), but also to any compound that shares its structure. A search for stable, efficient, and environmentally safe perovskites has shaped an active avenue in current materials research with the new Georgia Tech findings relying on simulations done on Comet at the San Diego Supercomputer Center (SDSC) and Stampede2 at the Texas Advanced Computing Center (TACC).

However, the presence of lead in the most promising perovskite candidates, methylammonium and formamidinium lead halides,  has raised concerns. Moreover, these materials have shown to be unstable under certain environmental conditions.

The Georgia Tech researchers worked with colleagues at the Hanoi University of Science and Technology in Vietnam to create simulations that identified four lead-free perovskites as promising candidates for solar cell materials. Two of them have already been synthesized and the other two are recommended for further investigations.

"This XSEDE-supported research relies on large-scale computations — a first step in our overall plan, which begins with showing simulations of this chemical space of HOIPs," said Huan Tran, a Georgia Tech materials science and engineering professor and co-author of Lead-free HOIPs for Solar Applications, which was published earlier this year in The Journal of Chemical Physics.

"Next, we will use these simulations to collaborate with experimental experts who can synthesize and test the predicted HOIPs — no personal computer can handle this level of computations hence the XSEDE supercomputers are a critically important aspect of our project."

"The technical support provided by both XSEDE groups was simply excellent as they helped us solve our problems very efficiently and promptly." -- Huan Tran, Georgia Institute of Technology

Tran and co-author Vu Ngoc Tuoc, a theoretical physics professor at the Hanoi University of Science and Technology, relied heavily upon Comet and Stampede2 for the large-scale computations that allowed them to conduct their research at a much higher level of detail.

They also relied on the SDSC and TACC support staff to help when needed. "The technical support provided by both XSEDE groups was simply excellent as they helped us solve our problems very efficiently and promptly," Tran said.

"XSEDE offered us access to leading computational facilities, and this is a very important factor for enabling my research topics and accelerating my projects," Tran continued. "In the coming era of materials informatics, computational materials data is the most important infrastructure and I find Comet, Stampede2, and other XSEDE facilities provide the ideal platform for boosting up the development of these areas."

This research was supported by Vingroup Innovation Foundation under project VINIF.2019.DA03, and XSEDE (TG-DMR170031). The structures of the HOIPs reported in this work are available in the supplementary material and at http://godeepdata.org/

At a Glance

  • XSEDE-allocated resources from SDSC and TACC were used to simulate four lead-free perovskites as promising candidates for solar cell materials.
  • These perovskites could eventually be used to provide lower-cost, efficient solar energy.
  • Next steps for this research include synthesizing and testing the simulations.