Simulation of Single Particle Displacement Damage in Silicon – Part III: First Principles Characterization of Defect Properties

International audienceA first principles study of the defects generated by displacement cascades from previous Molecular Dynamics (MD) and kinetic Activation Relaxation Technique (k-ART) simulations [1,2] in bulk silicon is performed. Structural, energy and migration properties are evaluated using standard Density Functional Theory (DFT) calculations. Electronic properties are obtained through the application of the Many Body Perturbation Theory (MBPT) in the G 0 W 0 approximation. Electronic states introduced in the electronic structure of bulk silicon are then given. The obtained properties allow to get a first reconstruction of the signal generated by each defects. Here we particular focus on two types defects, the di-vacancy and the tri-interstitial, and we discuss their major contribution to Dark Current (DC) and to Dark Current Random Telegraph Signal (DC-RTS) respectively