[期刊论文]


Ab-initio calculation of the As and Se L3,2-edge XANES of As2Se3 and Zn-doped As2Se3 and comparison to the experiments

作   者:
Yun Mui Yiu;Gurinder Kaur;Qunfeng Xiao;Tsun Kong Sham;

出版年:2013

页     码:13 - 19
出版社:Elsevier BV


摘   要:

We present a theoretical interpretation of the L"3","2-edge XANES (X-ray Absorption Near Edge Structure) spectra of un-doped and zinc-doped As"2Se"3 glasses. L"3","2-edge XANES of glasses with compositions, (As"2Se"3)"1"0"0"-"x(Zn)"x (x=3, 5, 7, 10) and (As"2Se"3)"1"0"0"-"y (ZnSe)"y (y=5, 20), have also been obtained experimentally. The experimental L"3","2-edge spectra of As and Se are compared to the theoretically calculated spectra by two ab-initio methods: the self-consistent methods of DFT (Density Functional Theory) and RSMS (Real Space Multiple Scattering). The effect of morphology (powder vs. thin film) and the addition of Zn are also demonstrated by valence band obtained from XPS (X-ray Photoelectron Spectroscopy) spectra. The effects of the cluster size and the doping of Zn into the As"2Se"3 have also been simulated for the L"3","2-edge XANES.



关键字:

XPS ; Zn-As"2Se"3 ; L"3","2-edge XANES ; DFT ; RSMS


所属期刊
Journal of Non-Crystalline Solids
ISSN: 0022-3093
来自:Elsevier BV