New Simulation Reveals Secrets of Exotic Form of Electrons called Polarons

March 23, 2023 • by Jorge Salazar

Feliciano Giustino leads effort to turn computational predictions into new materials.

Illustration of atoms in a two dimensional material

Artistic rendering of a hole polaron in hexagonal boron nitride. The white and blue spheres represent boron and nitrogen atoms, respectively, the orange isosurface is the hole polaron in a single boron nitride layer that is being exfoliated. Hole polarons in single-layer boron nitride are localized wave packets extending over approximately 1 nm (1 nm = 1 billionth of a meter). Courtesy of F. Giustino.


Portrait of a man

Feliciano Giustino

Thousands of orange dots seem to explode out of the page in every direction

Scientists have characterized for the first time in a large system of 9,000 atoms in 2D materials the fundamental properties of quasiparticles called polarons, a quantum wave packet consisting of an electron "dressed" by a cloud of atomic vibrations. This advance in polaron research can help improve development of touchscreens for phones and tablets, organic light-emitting diodes for TVs, hydrogen fuel generation from photocatalysis, and more. Isosurface plot of the hole polaron density for bulk h-BN for a 24 × 24 × 8 supercell (9,216 atoms). Credit: Giustino et al. DOI: 10.1038/s41567-023-01953-4.

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