Simulation of Single-Particle Displacement Damage in Silicon—Part III: First Principle Characterization of Defect Properties

A first principle study of the defects generated by displacement cascades in silicon is performed. This paper is particularly focused on two defect configurations; the divacancy and the tri-interstitial, both identified in previous molecular dynamics and kinetic activation relaxation technique simulations. By combining structural, energy and migration properties evaluated within the framework of the standard density functional theory and electronic properties calculated within the G0W0 approximation, a reconstruction of the corresponding thermally activated electrical signal generated by each defect is obtained. Their contribution to dark current (DC) and DC random telegraph signal measured in image sensors is then discussed.