Skyrmion-like large hole polaron in the halide double perovskite Cs2AgBiBr6. The arrows show the atomic displacements, and the hole is at the center of this vortex. The displacement field has defined topological character, with integer topological charge and vorticity. Credit: J. Lafuente-Bartolome
Simulations on TACC’s Frontera and Lonestar6 supercomputers have revealed surprising vortex structures in quasiparticles of electrons and atoms, called polarons, which contribute to generating electricity from sunlight. Giustino is a co-author of research on polarons discovered in halide perovskites recently published in the“These polarons show very intriguing patterns. The atoms rotate around the electron and form vortices that had never been observed before,” said Giustino, who also is the director of the Center for Quantum Materials Engineering at the Oden Institute.“We suspect that this strange vortex structure prevents the electron from going back to the unexcited energy level,” Giustino explained.
The Frontera and Lonestar6 supercomputers at the Texas Advanced Computing Center at The University of Texas at Austin. Credit: TACC “This research is part of a project sponsored by the Department of Energy that has been going on for several years with the support of TACC and in particular Frontera, where we developed methodologies to study how electrons interact with the underlying atomic lattice,” Giustino said.
Giustino’s polaron research has been selected as part of TACC’s Characteristic Science Applications program funded by the National Science Foundation . About a dozen CSA projects will inform the design of the next NSF Leadership-Class Computing Facility, called Horizon, under development at TACC.
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