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首页> 外文期刊>Science of advanced materials >Electronic Structure of Quaternary Chalcogenide Ag_2ln_2Ge(Si)S_6 Single Crystals and the Influence of Replacing Ge by Si: Experimental X-Ray Photoelectron Spectroscopy and X-Ray Diffraction Studies and Theoretical Calculations
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Electronic Structure of Quaternary Chalcogenide Ag_2ln_2Ge(Si)S_6 Single Crystals and the Influence of Replacing Ge by Si: Experimental X-Ray Photoelectron Spectroscopy and X-Ray Diffraction Studies and Theoretical Calculations

机译：第四级硫族化物Ag_2ln_2Ge（Si）S_6单晶的电子结构及Ge取代Si的影响：实验X射线光电子能谱和X射线衍射研究及理论计算

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摘要

Ag_2In_2GeS_6 and Ag_2InSiS_6 are two interesting quaternary-sulfide single crystals. Starting from our previous investigation on Ag_2In_2GeS_6 single crystals, the Ag_2In_2SiS_6 is investigated here. We demonstrate the effect of replacing Ge by Si on the electronic structure and the bonding properties. We have used X-ray diffraction (XRD) data for Ag_2In_2Ge(Si)S_6 single crystals as input to our theoretical calculations using the all-electron full potential linearized augmented plane wave method to solve the Kohn Sham Density Functional Theory (DFT) equations. As remarkable finding, our calculations show that, on replacing Ge by Si atom, the environment of the S atoms is changed significantly. The energy gap depends on the exchange correlation function. For the local density approximation (LDA) the energy gap is 0.76 eV, while, based on the modified Becke-Johnson approximation (mBJ), the energy gap increases to 1.98 eV. We should emphasize that this energy gap in Ag_2In_2SiS_6 is almost the same as that obtained for Ag_2In_2GeS_6 (1.96 eV). Another significant finding is that when we replace Ge by Si the conductions bands move away from the Fermi energy while the valence bands are almost unchanged. In order to support the theoretical calculation the calculated total density of states below E_F (TDOS-VB) of Ag_2In_2SiS_6 single crystals is compared with our experimentally measured valence-band X-ray photoelectron spectroscopy (XPS-VB). The theoretical spectrum reproduces the general features structure of the measured XPS-VB faithfully.
机译：Ag_2In_2GeS_6和Ag_2InSiS_6是两个有趣的季硫化物单晶。从我们先前对Ag_2In_2GeS_6单晶的研究开始，这里对Ag_2In_2SiS_6进行了研究。我们证明了用Si代替Ge对电子结构和键合性能的影响。我们已经使用Ag_2In_2Ge（Si）S_6单晶的X射线衍射（XRD）数据作为我们使用全电子全势线性化增强平面波方法的理论计算的输入来求解Kohn Sham密度泛函理论（DFT）方程。一个显着的发现是，我们的计算表明，在用Si原子取代Ge时，S原子的环境发生了显着变化。能隙取决于交换相关函数。对于局部密度近似（LDA），能隙为0.76 eV，而基于改进的Becke-Johnson近似（mBJ），能隙增加到1.98 eV。我们应该强调，Ag_2In_2SiS_6的能隙与Ag_2In_2GeS_6的能隙（1.96 eV）几乎相同。另一个重要发现是，当我们用Si取代Ge时，导带移离费米能量，而价带几乎不变。为了支持理论计算，将计算得出的Ag_2In_2SiS_6单晶的E_F以下状态的总态密度（TDOS-VB）与我们实验测量的价带X射线光电子能谱（XPS-VB）进行了比较。理论光谱真实地再现了被测XPS-VB的一般特征结构。

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  • 来源
    《Science of advanced materials》 |2013年第4期|316-327|共12页
  • 作者

    A. H. Reshak; O. Y. Khyzhun; I. V. Kityk; A. O. Fedorchuk; H. Kamarudin; S. Auluck; O. V. Parasyuk;

  • 作者单位

    School of Complex Systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333, Czech Republic,School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, dla Pejabat Pos Besar, 01007 Kangar, Perlis, Malaysia;

    Institute for Problems of Materials Science, National Academy of Sciences of Ukraine,3 Krzhyzhanivsky Street, Kyiv 03142, Ukraine;

    Electrical Engineering Department, Czestochowa University of Technology,Armii Krajowej 17, Czestochowa 42-201, Poland,Department of Inorganic and Physical Chemistry, Eastern European National University,13 Voli av., Lutsk 43025, Ukraine;

    Department of Inorganic and Organic Chemistry, Lviv National University of Veterinary Medicine and Biotechnologies, Lviv 79010, Ukraine;

    School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, dla Pejabat Pos Besar, 01007 Kangar, Perlis, Malaysia;

    Council of Scientific and Industrial Research-National Physical Laboratory,Dr. K. S. Krishnan Marg, New Delhi 110012, India;

    Department of Inorganic and Physical Chemistry, Eastern European National University,13 Voli av., Lutsk 43025, Ukraine;

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  • 正文语种 eng
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  • 关键词

    Chalcogenide Quaternary Sulfides; XRD; XPS; DFT;

    机译：硫属化物季铵盐;XRD;XPS;DFT;

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