High-resolution full-field imaging of (k x , k y ) photoelectron distributions (k-resolution 0.03 A−1, angular resolution 0.03° at 6.7 keV) in a large field of view (up to 16 A−1 dia.) allows to observe fine details in Kikuchi-type diffractograms. Alongside with the element specificity via core-level spectra, this method opens a new avenue to structural analysis using hard x-ray photoelectron diffraction (hXPD). Here we present a theoretical study of the emitter-site specificity by simulating hXPD patterns for arbitrary positions of emitter atoms in the unit cell. Using the Bloch wave approach to photoelectron diffraction from lattice planes, the diffraction patterns from a number of positions in the unit cell can be obtained simultaneously exploiting the reciprocity theorem. Simulations for dopant atoms and dopant multimers (dimers, trimers, clusters) in the Si lattice at various positions in the unit cell reveal a strong site-sensitivity in terms of dramatic changes in the diffraction patterns with emitter-atom position. The results are compared with measurements for Si hyperdoped with Te.

中文翻译：

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硬 X 射线光电子菊池衍射的发射极位点特异性

(kx , ky ) 光电子分布的高分辨率全场成像（k 分辨率 0.03 A-1，角分辨率 0.03° 在 6.7 keV）在大视场（高达 16 A-1 直径）允许观察菊池型衍射图中的细节。除了通过核心级光谱的元素特异性外，该方法还开辟了使用硬 X 射线光电子衍射 (hXPD) 进行结构分析的新途径。在这里，我们通过模拟晶胞中发射体原子任意位置的 hXPD 模式，对发射体位点特异性进行了理论研究。使用布洛赫波方法从晶格平面进行光电子衍射，可以利用互易定理同时获得晶胞中多个位置的衍射图案。掺杂原子和掺杂多聚体（二聚体、三聚体、簇）在晶胞中不同位置的 Si 晶格中显示出强烈的位点敏感性，因为衍射图案随发射器原子位置的显着变化。将结果与用 Te 超掺杂 Si 的测量值进行比较。