On the Atomistic Dynamic Modelling of Simultaneous Diffusion of Dopant and Point Defect (B, V, I) in Silicon Material

Understanding the atomic movements of simultanous diffusion of dopant (B) and point defects (V, I) in silicon is of great importance for both experimental and theoretical diffusion studies. This paper presents the atomistic dynamic diffusion modelling of boron (B), self-interstitial (I) and vacancy (V) process in silicon based on simultaneous diffusion of boron dopant and point defects based on a previous developed theory. The simulation is based on the random walk theory with three main diffusion mechanisms: namely vacancy, interstitial and interstitialcy mechanism. The migration frequencies of dopant and point defects have been programmed based on the experimental diffusion data of boron, vacancy and Si self-interstitial. This simulation procedure can be seen very clearly about the atomic movements, the interactions between dopant and point defects via three diffusion mechanisms. The diffusion depth of B, V, I in very short time can be estimated from the simulation picture on the screen. The simulation results reflect the simultaneous diffusion as well as the interaction of boron and point defects via the three diffusion mechanisms. The point defects (V, I) were generated during the dopant diffusion and they diffused further into the depth as shown in the results of the simulation as well as in the previous published experimental findings.