Localization of Ag Dopant Atoms in CdSe Nanocrystals by Reverse Monte Carlo Analysis of EXAFS Spectra
Localization of Ag Dopant Atoms in CdSe Nanocrystals by Reverse Monte Carlo Analysis of EXAFS Spectra
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DOI：
10.1021/acs.jpcc.5b04399
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发表时间：
2015-08-13
影响因子：
3.7
通讯作者：
Winterer, Markus
中科院分区：
文献类型：
--
作者：
Kompch, Alexander;Sahu, Ayaskanta;Winterer, Markus
利用X射线衍射（XRD）和X射线吸收光谱相结合的方法，对Ag掺杂量为0.2%~ 2.5%（Ag原子数为1.1-13.6）的CdSe纳米晶的结构进行了详细的研究。X射线吸收近边结构（XANES）的数据进行了比较与从头计算多重散射模拟。用反向蒙特卡罗（RMC）模拟方法分析了扩展X射线吸收精细结构（EXAFS）谱。的XANES数据提供的证据表明，Ag是位于内部的CdSe纳米晶体，和EXAFS光谱表明，本地的结构，Ag可以描述为四面体的间隙网站在纤锌矿或锌晶格类似的配位Ag 2Se中的Ag。
The structure of CdSe nanocrystals doped with 0.2%-2.5% Ag corresponding to 1.1-13.6 Ag atoms per nanocrystal is studied in detail by a combination of X-ray diffraction (XRD) and X-ray absorption spectroscopy at the Ag-K, Cd-K, and Se-K edges. X-ray absorption near-edge structure (XANES) data are compared with ab initio multiple scattering simulations. Extended X-ray absorption fine structure (EXAFS) spectra are analyzed by reverse Monte Carlo (RMC) simulations. The XANES data provide evidence that Ag is located inside the CdSe nanocrystals, and the EXAFS spectra show that the local structure of Ag can be described by tetrahedral interstitial sites in either wurtzite or zinc blende lattices similar to the coordination of Ag in Ag2Se.