X‐ray absorption near‐edge structure (XANES) and extended X‐ray absorption fine‐structure (EXAFS) spectra were recorded to investigate the electronic structure and local crystal structure of ZnO and ZnO:B powders produced via hydrothermal synthesis. ZnO and ZnO:B grow as micrometre‐scale rods with hexagonal shape, as confirmed by scanning electron microscopy micrographs. The number of broken ZnO:B rods increases with increasing B concentration, as observed in the images, due to B atoms locating in between the Zn and O atoms which weakens and/or breaks the Zn–O bonds. However, no disorder within the crystallographic structure of ZnO upon B doping is observed from X‐ray diffraction results, which were supported by EXAFS results. To determine the atomic locations of boron atoms in the crystal structure and their influence on the zinc atoms, EXAFS data were fitted with calculated spectra using the crystal structure parameters obtained from the crystallographic analysis of the samples. EXAFS data fitting and complementary k‐weight analysis revealed the positions of the B atoms – their positions were determined to be in between the Zn and O atoms.

中文翻译：

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X射线吸收精细结构光谱研究微米级ZnO和ZnO：B棒的晶体学和电子结构

记录了X射线吸收近边缘结构（XANES）和扩展的X射线吸收精细结构（EXAFS）光谱，以研究通过水热合成生产的ZnO和ZnO：B粉末的电子结构和局部晶体结构。扫描电子显微镜显微照片证实，ZnO和ZnO：B以六角形的微米级棒状生长。如图中所观察到的，由于B原子位于Zn和O原子之间，削弱和/或破坏Zn-O键，ZnO：B棒断裂的数量随B浓度的增加而增加。但是，X射线衍射结果未观察到B掺杂时ZnO的晶体结构内有无序现象，这得到了EXAFS结果的支持。为了确定硼原子在晶体结构中的原子位置及其对锌原子的影响，使用从样品的晶体学分析获得的晶体结构参数，用计算的光谱拟合EXAFS数据。EXAFS数据拟合和补充k重量分析揭示了B原子的位置–确定了它们的位置在Zn和O原子之间。