Abstract

Abstract We conducted correlated transmission Kikuchi diffraction and atom probe tomography measurements to investigate the relationship between the structure and chemistry of grain boundaries in Cu-rich and Cu-poor sulfide chalcopyrite CuInS2 thin-films. We detect different elemental redistributions at random high‐angle grain boundaries, Σ9 twin boundaries and stacking faults in the Cu-rich and Cu-poor film but no chemical fluctuations at Σ3 twin boundaries. For the Cu-rich CuInS2 thin-film, our atom probe tomography analyses reveal Cu enrichment as well as In and S depletion at random grain boundaries, Σ9 twin boundaries and stacking faults. Hence, we may observe a ‘Cu on In’ scenario, which is accompanied by co-segregation of Na and C. In contrast, for the Cu-poor CuInS2 thin-film, our analyses show Cu depletion and In enrichment at random grain boundaries and at the vast majority of stacking faults. For S we do not observe a clear trend. Therefore, for the Cu-poor CuInS2 thin-film we may observe a ‘In on Cu’ scenario, which is accompanied by co-segregation of Na, K and O at the random grain boundaries but not at stacking faults. The amount of impurity segregation varies from one grain boundary to another in both thin-films.

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