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Phase diagram of CIS indicating the stability region of CIS (gray) and the competing phases. The bold lines ending at points and give the chemical potentials for which the formation energies of and , respectively, are constant and minimal. The points and define the “halogen favored” and “ favored” conditions.
Defect formation energies as a function of Fermi level for (a) “ favored” (point in Fig. 1) and (b) “ favored” (point ) chemical potential conditions. The vertical arrow marks the equilibrium Fermi energy (equil. ), calculated self-consistently for .
Calculated defect concentrations in at for (a) “halogen favored” (point in Fig. 1) and (b) “ favored” (point ) conditions. The black bars showing the doping balance (see the text) indicate a net acceptor doping in (a), and a net donor doping in (b).
Chemical potentials ( in eV) for the CIS host atoms and for the halogen atoms for “halogen favored” conditions (point in Fig. 1) and for “ favored” conditions (point ). : Cu-rich, In- and Se-intermediate, and halogen rich. : Cu-rich, In-rich, and maximally Se-poor.
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