@conference{
author = "Zagorac, Dejan and Zagorac, Jelena and Škundrić, Tamara and Jovanović, Dušica and Čebela, Maria and Jordanov, Dragana and Rosić, Milena and Matović, Branko",
year = "2019",
abstract = "Zinc oxide (ZnO) is one of the most extensively investigated compounds in computational and experimental materials science, but in nature it only rarely occurs in pure form, as the mineral zincite. In contrast, zinc sulfide (ZnS) is very common and the main source of zinc found in nature, where it mainly appears as the mineral sphalerite. Both compounds have a large number of desirable properties for industrial applications, where they are successfully employed in electronics (e.g. LED, LCD, etc.), batteries and in optical materials, as well as additives to various materials, closely related to the structure–property relationships. As ZnS is the most common natural form of zinc, whereas ZnO is rarely found, it is not surprising that ZnO/ZnS solid solutions have not been found in nature. Recently, studies of ZnO/ZnS heterostructures and heterojunctions with various morphologies have been reported usually presenting improved physical and chemical properties for biosensors, electronics, magnetism, optics, catalysis, mechanics and electrochemistry. The main topic of this study are newly discovered ZnO/ZnS polytypes, which provide alternative structural arrangements of ZnO/ZnS compounds, including bulk crystal structures, various nanostructures, heterostructures and heterojunctions. In particular, pristine ZnO and ZnS compounds and mixed ZnO1-xSx compounds (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) have been investigated. First-principles calculations have been performed using Density Functional Theory (DFT), Local Density Approximation (LDA) and hybrid Heyd–Scuseria–Ernzerhof (HSE06) functionals. A multitude of possible stable polytypes for ZnO/ZnS compounds have been discovered creating new possibilities for synthesis of new materials with improved physical and chemical properties.",
publisher = "University of Belgrade : Institute for Multidisciplinary Research",
journal = "5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade",
title = "First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures",
pages = "59",
url = "https://hdl.handle.net/21.15107/rcub_vinar_11502"
}
