Atomistic analysis of the vacancy diffusion mechanism

There is still a large amount of disagreement concerning the basic diffusion mechanisms in silicon. Especially, there has been a long standing controversy about the macroscopic diffusion equations in case of the vacancy mechanism. In this paper we have performed calculations of the diffusion coefficient and the transport coefficient of the dopants that account for the actual crystal structure of silicon. The results depend on the modification of the vacancy potential energy in the vicinity of the dopant atom.