Structural and Electronic Properties of Qatranaite

Tutkimustuotos: Lehtiartikkelivertaisarvioitu

Tutkijat

  • Anna Majtyka-Piłat
  • Dariusz Chrobak
  • Roman Nowak

  • Marcin Wojtyniak
  • Mateusz Dulski
  • Joachim Kusz
  • Józef Deniszczyk

Organisaatiot

  • University of Silesia in Katowice

Kuvaus

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.

Yksityiskohdat

AlkuperäiskieliEnglanti
Artikkeli4031823
Sivumäärä6
JulkaisuAdvances in Materials Science and Engineering
Vuosikerta2019
TilaJulkaistu - 22 huhtikuuta 2019
OKM-julkaisutyyppiA1 Julkaistu artikkeli, soviteltu

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