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First principles calculations of solution energies of dopants around stacking faults in Si crystal

First principles calculations were performed to investigate the recent transmission electron microscopic observations of the dislocation cores of heavily doped n- and p-type Si crystals. Segregations around the stacking fault region of p-type (Ga, Al, In) and n-type (P, As, Sb) dopants were confirmed by the solution energy differences of the location sites between the perfect lattice and stacking fault. These solution energy changes are caused not by the interlayer relaxations around the dopants but by the electronic structure changes near the band gaps.