First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures
Аутори
Zagorac, DejanZagorac, Jelena
Škundrić, Tamara
Jovanović, Dušica
Čebela, Maria
Jordanov, Dragana
Rosić, Milena
Matović, Branko
Конференцијски прилог (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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, m...agnetism, 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.
Извор:
5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade, 2019, 59-Издавач:
- University of Belgrade : Institute for Multidisciplinary Research
Напомена:
- V Serbian Ceramic Society Conference : program and the book of abstracts; June 11-13, 2019; Belgrade
Колекције
Институција/група
VinčaTY - CONF AU - Zagorac, Dejan AU - Zagorac, Jelena AU - Škundrić, Tamara AU - Jovanović, Dušica AU - Čebela, Maria AU - Jordanov, Dragana AU - Rosić, Milena AU - Matović, Branko PY - 2019 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11502 AB - 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. PB - University of Belgrade : Institute for Multidisciplinary Research C3 - 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade T1 - First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures SP - 59 UR - https://hdl.handle.net/21.15107/rcub_vinar_11502 ER -
@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" }
Zagorac, D., Zagorac, J., Škundrić, T., Jovanović, D., Čebela, M., Jordanov, D., Rosić, M.,& Matović, B.. (2019). First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade University of Belgrade : Institute for Multidisciplinary Research., 59. https://hdl.handle.net/21.15107/rcub_vinar_11502
Zagorac D, Zagorac J, Škundrić T, Jovanović D, Čebela M, Jordanov D, Rosić M, Matović B. First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures. in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade. 2019;:59. https://hdl.handle.net/21.15107/rcub_vinar_11502 .
Zagorac, Dejan, Zagorac, Jelena, Škundrić, Tamara, Jovanović, Dušica, Čebela, Maria, Jordanov, Dragana, Rosić, Milena, Matović, Branko, "First-principles investigations OF ZnO/ZnS mixed compounds, polytypism and (hetero)structures" in 5CSCS : 5th Serbian Ceramic Society Conference : programme and the book of abstracts; June 11-13; Belgrade (2019):59, https://hdl.handle.net/21.15107/rcub_vinar_11502 .