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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Neutron Diffraction and X-ray Absorption Fine Structure Evidence for Local Lattice Distortions and Aperiodic Antisite Substitution in Cu2ZnSnS4 Nanoparticles
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Neutron Diffraction and X-ray Absorption Fine Structure Evidence for Local Lattice Distortions and Aperiodic Antisite Substitution in Cu2ZnSnS4 Nanoparticles

机译：Cu2ZnSnS4纳米粒子中局部晶格畸变和非周期性反位取代的中子衍射和X射线吸收精细结构证据。

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A thorough structure determination has been performed on Cu2ZnSnS4 nanoparticles, a popular photovoltaic material, using neutron diffraction—to characterize the long-range average crystal structure—and X-ray absorption fine structure (XAFS) spectroscopy at the Cu, Zn, and Sn K-edges to elucidate the element-specific local structure. This is the first combined multiscale approach on nanoparticles of this material. The results indicate the presence of aperiodic disorder on the cation sites that is diminished by annealing. This disorder involves local lattice distortions around the crystallographic sites rather than the presence of interstitial atoms. It is most consistent with the known antisite substitutions that are integral to CZTS (referring to the ordering of the Cu, Zn, and Sn between planes). However, instead of being confined within single unit cells so as to maintain the crystallographic symmetry, periodicity, and homogeneity, the substitutional disorder appears to extend over larger regions consisting of multiple unit cells but still smaller than the physical dimensions of the nanoparticles. These results therefore imply the presence of nanoscale domains characterized by local fluctuations in composition that cause the individual domains to be enriched in certain metal ions and depleted in others. These will be mirrored by domains with the opposite fluctuations at other locations in the crystal so that the overall composition remains close to the stoichiometric Cu2ZnSnS4. This disorder is likely pronounced in these samples due to the relatively low temperature reaction (300 °C) and annealing (350 °C) conditions and can be expected to have a significant effect on the resulting physical properties of the material and its photovoltaic performance.
机译：使用中子衍射-表征远程平均晶体结构-以及在Cu，Zn和Sn K处的X射线吸收精细结构（XAFS）光谱，对流行的光伏材料Cu2ZnSnS4纳米粒子进行了彻底的结构确定。 -edges阐明元素特定的局部结构。这是对这种材料的纳米粒子的第一个组合多尺度方法。结果表明，阳离子位点上存在非周期性的紊乱，这种紊乱通过退火得以消除。这种无序涉及晶体学位点周围的局部晶格畸变，而不是间隙原子的存在。这与CZTS不可或缺的已知抗位点置换最一致（指的是平面之间Cu，Zn和Sn的顺序）。然而，取代障碍不限于单一晶胞内以保持晶体学对称性，周期性和均质性，而是似乎在由多个晶胞组成的较大区域上延伸，但仍小于纳米颗粒的物理尺寸。因此，这些结果暗示了纳米级畴的存在，其特征在于组成的局部波动，这导致各个畴富含某些金属离子而耗尽了其他金属离子。这些将通过在晶体中其他位置处具有相反波动的畴进行镜像，以使总体组成保持接近化学计量的Cu2ZnSnS4。由于相对较低的温度反应（300°C）和退火（350°C）条件，这种无序现象在这些样品中可能很明显，并且有望对所得材料的物理性能及其光伏性能产生重大影响。

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