Structural and Electronic Properties of Qatranaite

Anna Majtyka-Piłat, Dariusz Chrobak, Roman Nowak*, Marcin Wojtyniak, Mateusz Dulski, Joachim Kusz, Józef Deniszczyk

*Corresponding author for this work

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Abstract

The present work addresses the atomic structure and electronic properties of a recently discovered mineral qatranaite (CaZn 2 (OH) 6 ·2H 2 O). The present study was performed theoretically by means of density functional theory-(DFT-) based calculations within the frame of local density approximation (LDA) and general gradient approximation (GGA). To determine the energy band gap width, we carried out the ultraviolet-visible spectroscopy (UV-Vis) measurements. The structure relaxation performed with use of LDA and GGA provides results matching the experimentally determined crystal parameters. Interestingly, in contrast to existing interpretation of experimental data, our DFT calculations revealed energy gap of direct characteristics. Accordingly, our UV-Vis experiments yield the band gap width of 3.9 eV.

Original languageEnglish
Article number4031823
Number of pages6
JournalAdvances in Materials Science and Engineering
Volume2019
DOIs
Publication statusPublished - 22 Apr 2019
MoE publication typeA1 Journal article-refereed

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    Majtyka-Piłat, A., Chrobak, D., Nowak, R., Wojtyniak, M., Dulski, M., Kusz, J., & Deniszczyk, J. (2019). Structural and Electronic Properties of Qatranaite. Advances in Materials Science and Engineering, 2019, [4031823]. https://doi.org/10.1155/2019/4031823