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Schlagwörter:
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Zusammenfassung:
We have investigated the formation of Zn and Cd interstitials in the
CuInSe2 solar cell material via density-functional-theory (DFT)
calculations by employing the HSE06 hybrid functional. The computed
formation energies for Zn interstitials were in the range of 2.09-2.68
eV, and in the range of 2.04-2.25 eV for substitutional interstitials.
In constrast, the formation energies of Cd interstitials and
substitutional interstitials were between 1.85-2.75 eV and 2.41-2.64 eV,
respectively. Thus, these results indicate, that Cd interstitials are
more likely to be formed than Zn interstitials, and that in case of Zn
inclusion into CuInSe2 Zn atoms will prefer to adopt substitutional
interstitial arrangements.
