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- W1563888153 abstract "Using first-principles self-consistent electronic structure theory, we have calculated defect formation energies and defect energy levels in CuInSe/sub 2/. Contrary to previously accepted assumptions in the analysis of defects in CuInSe/sub 2/ we find that (i) it is much easier to form Cu vacancy in CuInSe/sub 2/ than to form cation vacancies in II-VI's. (ii) Defect formation energies vary considerably both with the Fermi energy and the chemical potential of the atomic species and (iii) defect pairs such as (2V/sub Cu/+In/sub Cu/) have a remarkably low formation enthalpy. This explains the massive nonstoichiometry of CuInSe/sub 2/ and the appearance of ordered defect compounds CuIn/sub 5/Se/sub 8/, CuIn/sub 3/Se/sub 5/, Cu/sub 2/In/sub 4/Se/sub 7/ and Cu/sub 3/In/sub 5/Se/sub 9/. The fact that CuInSe/sub 2/ has good electrical properties despite this off-stoichiometry reflects the mutual passivation of In/sub Cu/ by V/sub Cu/. Similar results are found for CuGaSe/sub 2/, except that (iv) it is more difficult to form (2V/sub Cu//sup -/+Ga/sub Cu//sup 2+/) in CuGaSe/sub 2/ than to from (2V/sub Cu//sup -/+In/sub Cu//sup 2+/) in CuInSe/sub 2/, and (v) the Ga/sub Cu/ donor levels are much deeper than the In/sub Cu/ donor levels. Thus, it is more difficult to dope CuGaSe/sub 2/ n-type." @default.
- W1563888153 created "2016-06-24" @default.
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- W1563888153 date "2002-11-22" @default.
- W1563888153 modified "2023-09-25" @default.
- W1563888153 title "Revisiting the defect physics in CuInSe/sub 2/ and CuGaSe/sub 2/" @default.
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- W1563888153 doi "https://doi.org/10.1109/pvsc.1997.654091" @default.
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