TY  - JOUR
AU  - Zagorac, Jelena B.
AU  - Zagorac, Dejan
AU  - Šrot, Vesna
AU  - Ranđelović, Marjan
AU  - Pejić, Milan
AU  - van Aken, Peter A.
AU  - Matović, Branko
AU  - Schön, Christian J.
PY  - 2023
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10592
AB  - ZnO/ZnS core/shell nanostructures, which are studied for diverse possible applications, ranging from semiconductors, photovoltaics, and light-emitting diodes (LED), to solar cells, infrared detectors, and thermoelectrics, were synthesized and characterized by XRD, HR-(S)TEM, and analytical TEM (EDX and EELS). Moreover, band-gap measurements of the ZnO/ZnS core/shell nanostructures have been performed using UV/Vis DRS. The experimental results were combined with theoretical modeling of ZnO/ZnS (hetero)structures and band structure calculations for ZnO/ZnS systems, yielding more insights into the properties of the nanoparticles. The ab initio calculations were performed using hybrid PBE0 and HSE06 functionals. The synthesized and characterized ZnO/ZnS core/shell materials show a unique three-phase composition, where the ZnO phase is dominant in the core region and, interestingly, the auxiliary ZnS compound occurs in two phases as wurtzite and sphalerite in the shell region. Moreover, theoretical ab initio calculations show advanced semiconducting properties and possible band-gap tuning in such ZnO/ZnS structures.
T2  - Materials
T1  - Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach
VL  - 16
IS  - 1
SP  - 326
DO  - 10.3390/ma16010326
ER  - 

@article{
author = "Zagorac, Jelena B. and Zagorac, Dejan and Šrot, Vesna and Ranđelović, Marjan and Pejić, Milan and van Aken, Peter A. and Matović, Branko and Schön, Christian J.",
year = "2023",
abstract = "ZnO/ZnS core/shell nanostructures, which are studied for diverse possible applications, ranging from semiconductors, photovoltaics, and light-emitting diodes (LED), to solar cells, infrared detectors, and thermoelectrics, were synthesized and characterized by XRD, HR-(S)TEM, and analytical TEM (EDX and EELS). Moreover, band-gap measurements of the ZnO/ZnS core/shell nanostructures have been performed using UV/Vis DRS. The experimental results were combined with theoretical modeling of ZnO/ZnS (hetero)structures and band structure calculations for ZnO/ZnS systems, yielding more insights into the properties of the nanoparticles. The ab initio calculations were performed using hybrid PBE0 and HSE06 functionals. The synthesized and characterized ZnO/ZnS core/shell materials show a unique three-phase composition, where the ZnO phase is dominant in the core region and, interestingly, the auxiliary ZnS compound occurs in two phases as wurtzite and sphalerite in the shell region. Moreover, theoretical ab initio calculations show advanced semiconducting properties and possible band-gap tuning in such ZnO/ZnS structures.",
journal = "Materials",
title = "Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach",
volume = "16",
number = "1",
pages = "326",
doi = "10.3390/ma16010326"
}

Zagorac, J. B., Zagorac, D., Šrot, V., Ranđelović, M., Pejić, M., van Aken, P. A., Matović, B.,& Schön, C. J.. (2023). Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach. in Materials, 16(1), 326.
https://doi.org/10.3390/ma16010326

Zagorac JB, Zagorac D, Šrot V, Ranđelović M, Pejić M, van Aken PA, Matović B, Schön CJ. Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach. in Materials. 2023;16(1):326.
doi:10.3390/ma16010326 .

Zagorac, Jelena B., Zagorac, Dejan, Šrot, Vesna, Ranđelović, Marjan, Pejić, Milan, van Aken, Peter A., Matović, Branko, Schön, Christian J., "Synthesis, Characterization, and Electronic Properties of ZnO/ZnS Core/Shell Nanostructures Investigated Using a Multidisciplinary Approach" in Materials, 16, no. 1 (2023):326,
https://doi.org/10.3390/ma16010326 . .

TY  - JOUR
AU  - Fonović, Matej
AU  - Zagorac, Dejan
AU  - Pejić, Milan
AU  - Zagorac, Jelena B.
AU  - Schön, Christian J.
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10475
AB  - Theoretical modifications of ScOCl at extreme thermodynamic conditions have been identified and are studied as an example of rare earth element (RRE) compounds. Global optimizations with empirical potentials and local optimizations on the ab initio level were performed, leading to the identification of four new structure candidates on the energy landscape that are expected to be relevant under extreme conditions. The structural, as well as electronic properties of these polymorphs, have been investigated and compared with the modifications of the structure under standard conditions. Such theoretical explorations are very important since literature data regarding ScOCl is rather scarce, although ScOCl and the rare-earth elements (REEs) in general have a wide range of applications; for example, scandium is used in solid oxide fuel cells and could be used for potential future applications in photocatalysis or electronic devices, while oxyhalides of transition metals and REEs exhibit interesting magnetic and electronic properties.
T2  - Journal of Innovative Materials in Extreme Conditions
T1  - Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds
VL  - 3
IS  - 1
SP  - 19
EP  - 29
UR  - https://hdl.handle.net/21.15107/rcub_vinar_10475
ER  - 

@article{
author = "Fonović, Matej and Zagorac, Dejan and Pejić, Milan and Zagorac, Jelena B. and Schön, Christian J.",
year = "2022",
abstract = "Theoretical modifications of ScOCl at extreme thermodynamic conditions have been identified and are studied as an example of rare earth element (RRE) compounds. Global optimizations with empirical potentials and local optimizations on the ab initio level were performed, leading to the identification of four new structure candidates on the energy landscape that are expected to be relevant under extreme conditions. The structural, as well as electronic properties of these polymorphs, have been investigated and compared with the modifications of the structure under standard conditions. Such theoretical explorations are very important since literature data regarding ScOCl is rather scarce, although ScOCl and the rare-earth elements (REEs) in general have a wide range of applications; for example, scandium is used in solid oxide fuel cells and could be used for potential future applications in photocatalysis or electronic devices, while oxyhalides of transition metals and REEs exhibit interesting magnetic and electronic properties.",
journal = "Journal of Innovative Materials in Extreme Conditions",
title = "Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds",
volume = "3",
number = "1",
pages = "19-29",
url = "https://hdl.handle.net/21.15107/rcub_vinar_10475"
}

Fonović, M., Zagorac, D., Pejić, M., Zagorac, J. B.,& Schön, C. J.. (2022). Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds. in Journal of Innovative Materials in Extreme Conditions, 3(1), 19-29.
https://hdl.handle.net/21.15107/rcub_vinar_10475

Fonović M, Zagorac D, Pejić M, Zagorac JB, Schön CJ. Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds. in Journal of Innovative Materials in Extreme Conditions. 2022;3(1):19-29.
https://hdl.handle.net/21.15107/rcub_vinar_10475 .

Fonović, Matej, Zagorac, Dejan, Pejić, Milan, Zagorac, Jelena B., Schön, Christian J., "Theoretical modifications of scandium oxychloride in extreme conditions as an example of rare earth compounds" in Journal of Innovative Materials in Extreme Conditions, 3, no. 1 (2022):19-29,
https://hdl.handle.net/21.15107/rcub_vinar_10475 .