AbstractNumerical simulations are used to investigate the role of the Cu-poor surface defect layer on Cu(In, Ga)Se2 thin-films for the photovoltaic performance of ZnO/CdS/Cu(In, Ga)Se2 heterojunction solar cells. We model the surface layer either as a material which is n-type doped, or as a material which is type-inverted due to Fermi-level pinning by donor-like defects at the interface with CdS. We further assume a band gap widening of this layer with respect to the Cu(In, Ga)Se2 bulk. This feature turns out to represent the key quality of the Cu(In, Ga)Se2 surface as it prevents recombination at the absorber/CdS buffer interface. Whether the type inversion results from n-type doping or from Fermi-level pinning is only of minor importance as long as the surface layer does not imply a too large number of excess defects in its bulk or at its interface with the normal absorber. With increasing number of those defects an n-type layer proofs to be less sensitive to material deterioration when compared to the type-inversion by Fermi-level pinning. For wide gap chalcopyrite solar cells the internal valence band offset between the surface layer and the chalcopyrite appears equally vital for the device efficiency. However, the unfavorable band-offsets of the ZnO/CdS/Cu(In, Ga)Se2 heterojunction limit the device efficiency because of the deterioration of the fill factor.