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Band structure and optical properties of low temperature modification of Ag7PS6 single crystal

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Abstract

The Ag7PS6 single crystal were grown by directional crystallization from the melt. Grown Ag7PS6 crystallize in low temperature modification: space group P213 with cell parameters a = 10.3917 Å, Z = 4. The single crystalline sample was investigated by the means of optical ellipsometry (298 K) and spectroscopy (77–300 K). The refractive index n is characterized by increasing values (nmax at hν = 1.92 eV) when approaching the optical absorption edge, and the extinction coefficient k is characterized by the presence of an anomaly in the region of the optical absorption edge. Temperature studies of the optical absorption edge have shown an exponential form of the absorption coefficient α that obeys Urbach’s rule at all temperatures. The optical pseudo-gap Eg* and the Urbach energy EU were calculated from the obtained experimental data. It is shown that Eg* and EU decrease linearly with increasing temperature Eg* = 2.13–1.92 eV and EU = 101–185 meV. The atypical behavior of the Urbach energy is associated with disordering at the microstructural level in Ag7PS6 crystals. The experimental results are accompanied by theoretical calculation using the local-density approximation with the Hubbard correction LDA+U. The calculated data are in good agreement with the experimental results.

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Data availability

All data generated or analysed during this study are included in this published article. The datasets generated during and/or analysed during the current study are available from the corresponding author on reasonable request.

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Acknowledgements

The authors would also thank the Armed Forces of Ukraine for providing security to perform this work. This work has become possible only because resilience and courage of the Ukrainian Army.

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Authors and Affiliations

  1. Uzhhorod National University, Pidhirna Str. 46, Uzhhorod, 88000, Ukraine

    Artem I. Pogodin, Mykhailo M. Pop, Iryna A. Shender, Mykhailo J. Filep, Tetyana O. Malakhovska, Vasyl V. Vakulchak, Oleksandr P. Kokhan & Dmytro Bletskan

  2. Institute of Information Registration, National Academy of Sciences of Ukraine, Zamkovi Shody Street, Uzhhorod, 88000, Ukraine

    Mykhailo M. Pop & Vasyl M. Rubish

  3. Ferenc Rákóczi II Transcarpathian Hungarian Institute, Kossuth Sq. 6, Beregovo, 90200, Ukraine

    Mykhailo J. Filep

  4. Department of Physics, Faculty of Electrical Engineering and Informatics, Technical University of Košice, Park Komenského 2, 042 00, Kosice, Slovakia

    Vladimír Lisý & Jana Tóthová

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  1. Artem I. Pogodin
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Contributions

All authors contributed to the study conception and design. Material preparation, data collection and analysis were performed by AP, MP, IS, MF, TM, VV, OK, DB, VR, VL and JT. The first draft of the manuscript was written by MP and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript. Supervision, Visualization, Investigation, Writing—original draft: Artem Pogodin; Visualization, Investigation, Writing—original draft: Mykhailo Pop; Visualization, Investigation: Iryna Shender; Data curation, Visualization, Writing—original draft: Mykhailo Filep; Software, Validation: Tetyana Malakhovska; Investigation, Software, Validation: Vasyl Vakulchak; Conceptualization, Methodology: Oleksandr Kokhan; Visualization, Investigation: Dmytro Bletskan; Validation, Data Curation: Vasyl Rubish; Supervision: Vladimír Lisý; Writing—review & editing: Jana Tóthová.

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Correspondence to Artem I. Pogodin.

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Pogodin, A.I., Pop, M.M., Shender, I.A. et al. Band structure and optical properties of low temperature modification of Ag7PS6 single crystal. J Mater Sci: Mater Electron 34, 1508 (2023). https://doi.org/10.1007/s10854-023-10916-7

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