Erschienen in:
Advances in Materials Science and Engineering, 2019 (2019), Seite 1-6
Sprache:
Englisch
DOI:
10.1155/2019/4031823
ISSN:
1687-8434;
1687-8442
Entstehung:
Anmerkungen:
Beschreibung:
The present work addresses the atomic structure and electronic properties of a recently discovered mineral qatranaite (CaZn2(OH)6·2H2O). 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.