Simulation of Single Particle Displacement Damage in Si1-xGex alloys – Interaction of Primary Particles with the Material and Generation of the Damage Structure

Thomas Jarrin (1, 2) , Antoine Jay (3) , Mélanie Raine (2, 1) , Normand Mousseau (4) , Anne Hémeryck (3) , Nicolas Richard (1, 2)

1 CEA - Commissariat à l'énergie atomique et aux énergies alternatives
2 DAM/DIF - DAM Île-de-France
3 LAAS-M3 - Équipe Modélisation Multi-niveaux des Matériaux
4 RQMP - Regroupement Québécois sur les Matériaux de Pointe

Primary interaction simulations with neutrons are performed on Si1-xGex alloys with a Monte-Carlo (MC) code using the Binary Collision Approximation (BCA). Then, a statistical study of the collisions cascades development in Si0.8Ge0.2, Si0.7Ge0.3 and Si0.5Ge0.5 is carried out using Molecular Dynamics (MD) starting from both Si and Ge Primary Knock-On Atoms (PKAs) of 1 keV, 5 keV and 10 keV. The well-known Stillinger-Weber (SW) MD potential which can be employed to study Si, Ge and Si1-xGex is here coupled to the Ziegler-Biersack-Littmark (ZBL) Universal Potential to better describe the collisions between atoms. To account for the stopping power of the electrons the Two-Temperature Model (TTM) is combined with MD. Similar studies are performed on pure Si and pure Ge in order to be able to compare our Si-Ge alloys damage structures with reference materials. Moreover, data obtained with TTM-MD on Si, Ge and Si1-xGex is compared with collision cascades statistical data from MC codes.

Domaines: Physique [physics]; Matière Condensée [cond-mat]; Matériaux

Thomas Jarrin, Antoine Jay, Mélanie Raine, Normand Mousseau, Anne Hémeryck, et al.. Simulation of Single Particle Displacement Damage in Si1-xGex alloys – Interaction of Primary Particles with the Material and Generation of the Damage Structure. IEEE Transactions on Nuclear Science, 2020, 67 (7), pp.1273 - 1283. ⟨10.1109/TNS.2020.2970488⟩. ⟨hal-02469532⟩