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Native point defects, defect complexes, and oxygen impurities in BaCuChF werestudied using density functional theory calculations, self-consistentthermodynamic simulations, and various experimental techniques. Unintentionalp-type conductivity in BaCuChF is explained by the presence of copper vacancieswith transition levels in the valence band. These acceptor-like defects arepartially compensated by donor-like chalcogen vacancies with transition levelsdeep in the gap. Chalcogen vacancies also cause the experimentally observedsub-gap photoluminescence, optical absorption, and persistent photoconductivityin BaCuSF and BaCuSeF. In thermodynamic equilibrium, both copper and chalcogenvacancies have low formation enthalpies and are likely to form defect complexesamong themselves and with fluorine interstitials. The calculated Fermi levelpinning range in BaCuChF is narrow and located close to the valence bandmaximum. It makes BaCuChF a suitable transparent p-type contact layer foroptoelectronic applications, but hinders attempts to fabricate transparent thinfilm transistors using this material. Oxygen-related defects do not affect bulkBaCuChF properties, but surface oxidation decreases the mean free path of freeholes by almost an order of magnitude.

Defect physics of BaCuChF (Ch=S, Se, Te) p-type transparent conductors