Short range order of glassy KSb5S8 by diffraction, EXAFS, vibrational spectroscopy and DFT calculations
We report on a detailed experimental and simulation study of the short- and medium-range order of a potential phase change material – glassy KSb5S8. On the experimental side, diffraction techniques and EXAFS have been employed to record accurate structural data. Structural models have been generated...
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| Vydáno v: | Journal of Non-Crystalline Solids Ročník 616; s. 122461 |
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| Jazyk: | angličtina japonština |
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Elsevier B.V
15.09.2023
Elsevier BV |
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| ISSN: | 0022-3093, 1873-4812 |
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| Abstract | We report on a detailed experimental and simulation study of the short- and medium-range order of a potential phase change material – glassy KSb5S8. On the experimental side, diffraction techniques and EXAFS have been employed to record accurate structural data. Structural models have been generated by fitting multiple datasets simultaneously with the reverse Monte Carlo simulation technique. In addition, density functional theory was employed to study the structure and vibrational modes of selected clusters, representative of the glass structure. Unconstrained RMC simulation runs revealed that the average Sb-S coordination number is 3.18 ± 0.2, thus Sb is mostly threefold coordinated in the glassy state. The fraction of edge and corner sharing SbSn polyhedra and distribution of bridging S atoms (Qn distribution) have also been obtained. Distribution of bridging S atoms around Sb is similar in the crystalline and glassy states. DFT calculations assisted in the identification of a Raman mode at ∼468 cm−1, assigned to hypervalent bonding (quasi-tetrahedral units) in the glass structure. |
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| AbstractList | We report on a detailed experimental and simulation study of the short- and medium-range order of a potential phase change material – glassy KSb5S8. On the experimental side, diffraction techniques and EXAFS have been employed to record accurate structural data. Structural models have been generated by fitting multiple datasets simultaneously with the reverse Monte Carlo simulation technique. In addition, density functional theory was employed to study the structure and vibrational modes of selected clusters, representative of the glass structure. Unconstrained RMC simulation runs revealed that the average Sb-S coordination number is 3.18 ± 0.2, thus Sb is mostly threefold coordinated in the glassy state. The fraction of edge and corner sharing SbSn polyhedra and distribution of bridging S atoms (Qn distribution) have also been obtained. Distribution of bridging S atoms around Sb is similar in the crystalline and glassy states. DFT calculations assisted in the identification of a Raman mode at ∼468 cm−1, assigned to hypervalent bonding (quasi-tetrahedral units) in the glass structure. |
| ArticleNumber | 122461 |
| Author | Andrikopoulos, K.S. Kohara, S. Jóvári, P. Pethes, I. Yannopoulos, S.N. Beuneu, B. Kaban, I. Chrissanthopoulos, A. |
| Author_xml | – sequence: 1 givenname: P. surname: Jóvári fullname: Jóvári, P. email: jovari.pal@wigner.hu organization: Wigner Research Centre for Physics, Institute for Solid State Physics, POB 49, Budapest H-1525, Hungary – sequence: 2 givenname: A. surname: Chrissanthopoulos fullname: Chrissanthopoulos, A. organization: Foundation for Research and Technology Hellas – Institute of Chemical Engineering Sciences (FORTH/ICE-HT), P.O. Box 1414, Rio, Patras GR-26504, Greece – sequence: 3 givenname: K.S. surname: Andrikopoulos fullname: Andrikopoulos, K.S. organization: Foundation for Research and Technology Hellas – Institute of Chemical Engineering Sciences (FORTH/ICE-HT), P.O. Box 1414, Rio, Patras GR-26504, Greece – sequence: 4 givenname: I. surname: Pethes fullname: Pethes, I. organization: Wigner Research Centre for Physics, Institute for Solid State Physics, POB 49, Budapest H-1525, Hungary – sequence: 5 givenname: I. surname: Kaban fullname: Kaban, I. organization: IFW Dresden, Institute for Complex Materials, Helmholtzstr. 20, Dresden 01069, Germany – sequence: 6 givenname: S. surname: Kohara fullname: Kohara, S. organization: Research Center for Advanced Measurement and Characterization, National Institute for Materials Science (NIMS), Ibaraki 305-0047, Japan – sequence: 7 givenname: B. surname: Beuneu fullname: Beuneu, B. organization: Laboratoire Léon Brillouin, CEA-Saclay, Gif sur Yvette CEDEX 91191, France – sequence: 8 givenname: S.N. surname: Yannopoulos fullname: Yannopoulos, S.N. organization: Foundation for Research and Technology Hellas – Institute of Chemical Engineering Sciences (FORTH/ICE-HT), P.O. Box 1414, Rio, Patras GR-26504, Greece |
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| Keywords | Reverse Monte Carlo simulation Glass structure Diffraction Raman scattering EXAFS |
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| Title | Short range order of glassy KSb5S8 by diffraction, EXAFS, vibrational spectroscopy and DFT calculations |
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