Thermodynamic modelling of fast dopant diffusion in Si

In the present study, nickel and copper fast diffusion in silicon is investigated in the framework of the cBΩ thermodynamic model, which connects point defect parameters with the bulk elastic and expansion properties. All the calculated point defect thermodynamic properties (activation Gibbs free energy, activation enthalpy, activation entropy, and activation volume) exhibit temperature dependence due to the non-linear anharmonic behavior of the isothermal bulk modulus of Si. Calculated activation enthalpies (0.15–0.16 eV for Ni and 0.17–0.19 eV for Cu) are in agreement with the reported experimental results. Small values of calculated activation volumes for both dopants (∼4% of the mean atomic volume) are consistent with the interstitial diffusion of Ni and Cu in Si.

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