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O: Fachverband Oberflächenphysik
O 82: Poster Session VI: Poster to Mini-Symposium: Frontiers of electronic-structure theory III
O 82.3: Poster
Wednesday, March 3, 2021, 13:30–15:30, P
Influence of electronic excitations on defect formation on GaAs — •Daniel Muñoz-Santiburcio1, Natalia Koval1, Fabiana Da Pieve2, and Emilio Artacho1,3 — 1CIC Nanogune, Tolosa Hiribidea 76, 20018 San Sebastián, Spain — 2Royal Belgian Institute for Space Aeronomy, Av Circulaire 3, 1180 Brussels, Belgium — 3Theory of Condensed Matter, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom
Solar cells in spacecrafts are subject to high energy ions of solar and cosmic radiation, which promote the formation of defects in their different layers, notably affecting their performance.
The formation of defects in such materials has been abundantly studied, but usually assuming that the system stays in its electronic ground state during the whole process. On the other hand, when the target is irradiated with high energy particles, its electronic subsystem is significantly excited as a consequence of the projectile' passing. These electronic excitations may greatly alter the process of defect formation in the material in comparison to the ground-state conditions.
Here we present a study via first-principles Molecular Dynamics of the influence of the electronic excitations on the formation of defects on GaAs. We simulate the formation of different types of defects in the material for excitations of varying extent. We will show that the electronic excitations have a significant impact on the defect formation, changing the threshold displacement energy and causing different types of defects, even promoting local phase changes in the target material.