We combined transmission Kikuchi diffraction and atom probe tomography techniques to investigate the relationship between the structure and chemistry of grain boundaries in Cu(In,Ga)Se₂ thin films. Kikuchi patterns with the tetragonal structure of Cu(In,Ga)Se₂ were simulated to emphasize the pseudosymmetry issue in this material system and, hence, the orientation determination ambiguity in case of indexing with a cubic zinc‐blende structure. We compared these patterns with experimental data. We detect an elemental redistribution at random high‐angle grain boundaries but no chemical fluctuations at Σ3 twin boundaries. The atom probe tomography analyses reveal Cu depletion as well as In and Se enrichment at random grain boundaries and, at some random grain boundaries, a slight Ga depletion. This In on Cu scenario is accompanied by cosegregation of Na and K originating from the soda‐lime glass substrate. The amount of impurity segregation does vary not only from one grain boundary to another but also along an individual grain boundary. Hence, our results suggest that the degree of passivation of detrimental, nonradiative recombination centers does differ not only between Σ3 twin boundaries and random grain boundaries but also within the same random grain boundary.

中文翻译：

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Cu（In，Ga）Se2晶界的相关透射菊池衍射和原子探针层析成像研究

我们结合透射菊池衍射和原子探针层析成像技术研究了Cu（In，Ga）Se ₂薄膜中晶界的结构与化学之间的关系。具有Cu（In，Ga）Se ₂四方结构的菊池图案为了强调该材料系统中的伪对称性问题而进行了模拟，因此，在使用立方锌闪闪发光结构分度的情况下，方向确定性模棱两可。我们将这些模式与实验数据进行了比较。我们在随机的高角度晶界处检测到元素重新分布，但在Σ3双晶界处没有化学波动。原子探针层析成像分析显示，在随机晶界处以及某些随机晶界处，Ga的贫化以及Cu的富集以及In和Se的富集。在这种In on Cu情景中，伴随着钠钙玻璃基板中Na和K的共偏析。杂质偏析的量不仅在一个晶界到另一个晶界之间变化，而且沿着单个晶界变化。因此，