Transition metal diffusion in silicon-for first principles approach

摘要

In silcion, transition metal impruities (Sc-Cu, shortened form TM) diffuse very fast. A lot of experimental reserches have revealed that TM have large diffusion coefficients D, (D chemical bounds D_0exp(- #DELTA# E/d_BT), #DELTA# E is diffusion barrier) and they show clear chemical trend in diffusion coefficients, this difference of diffusion coefficients originate mainly in that of diffusion barriers #DELTA# E [1]. However, there have been few works to investigate large diffusion coefficients and its chemical trend. In this reserch, we have calculated diffusion barrier in each TM by first principles calculation.