Influence of impurities on rate of diffusion of lithium in crystal silicon

Influence of impurity atoms (Al, B, C, Ge, P) on rate of diffusion of lithium in crystal silicon is investigated by DFT calculations. For that potential barrier values for lithium atom passage between potential minimum nearby impurity atom have been calculated. It is shown the presence of Al or Ge atoms near lithium atom decreases the potential barrier value at 0,02-0,07 eV, but the presence of C or B atoms increases the barrier value at 0,14-0,17 eV. And the presence of P atoms does not influence on the potential barrier value. The calculated lithium diffusion rates show that injection of Al or Ge atoms into silicon increase the lithium diffusion rate at ~4 times at 300 K.