Schematic diagram of the most favorable migration path for each considered defect. The copper atoms are drawn in dark color, indium atoms in grey, and selenium atoms in light color. Only one-eighth of the 64-atom supercell is shown for clarity.
Activation energies of the mass-transport-mediating defects in CIS under Cu-rich/Se-poor and Cu-poor/Se-rich conditions. The dominant mass transport mechanism at each value of the Fermi level is determined by the lowest corresponding activation energy, which has been drawn in a thicker line. The dashed vertical line represents the band gap value obtained from the calculations.
Energy barriers of the most favorable migration paths (Em ) and formation energies (Ef ) for the vacancies and interstitials in CIS. The formation energies correspond to the initial configuration before the reaction at Fermi level position equal to 0 eV. The formation energies as well as their error bars have been derived using finite-size scaling as described in our previous work. 24 The error bars also apply to the formation energies under Cu-rich conditions.
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