Electronic structure calculations were used to predict the activation enthalpies of diffusion for a range of impurity atoms (Al, Ga, In, Si, Sn, P, As, Sb) in Ge. Consistent with experimental studies, all of the impurity atoms considered diffused via their interaction with vacancies. Overall, the calculated diffusion activation enthalpies were in good agreement with experimental results; with the exception of In, where the most recent experimental study suggested a significantly higher activation enthalpy. Here, it was predicted that In diffused with an activationenthalpy of 2.79eV; essentially the same value determined by early radiotracer studies.

Vacancy-Mediated Dopant Diffusion Activation Enthalpies for Germanium. A.Chroneos, H.Bracht, R.W.Grimes, B.P.Uberuaga: Applied Physics Letters, 2008, 92[17], 172103