TY  - JOUR
AU  - Pejić, Milan
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Matović, Branko
AU  - Schön, Johann Christian
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10563
AB  - Crystal structure prediction has been performed via the global exploration of the energy landscape of lanthanum oxyiodide (LaOI), using simulated annealing and involving over one million local optimizations. Afterwards, the most promising structure candidates among the minima found were subjected to local optimizations on ab initio level. Density functional theory (DFT) calculations were performed, using the GGA-PBE functional, together with the hybrid HSE06 exchange-correlation functional. Seven most relevant low-energy minima were found after the final ab initio relaxation. The global minimum found corresponds to the α-LaOI tetragonal structure in agreement with previous experimental and theoretical reports. The prediction of the additional β-, γ-, δ-, ϵ-, ζ-, and η-LaOI modifications demonstrate the rich diversity of local cation-anion coordinations and structure types ranging from cubic and tetragonal, over rhombohedral and orthorhombic to monoclinic symmetry. Moreover, there are many previous experimental reports on related structures in the lanthanide oxyfluorides, which might guide possible future syntheses of LaOI-modifications. A successful synthesis of these novel LaOI materials could have multiple technological applications ranging from nano- and bio-materials to medicine, solid oxide fuel cells and photocatalytic materials.
T2  - Zeitschrift für anorganische und allgemeine Chemie
T1  - Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI
VL  - 648
IS  - 24
SP  - e202200308
DO  - 10.1002/zaac.202200308
ER  - 

@article{
author = "Pejić, Milan and Zagorac, Dejan and Zagorac, Jelena B. and Matović, Branko and Schön, Johann Christian",
year = "2022",
abstract = "Crystal structure prediction has been performed via the global exploration of the energy landscape of lanthanum oxyiodide (LaOI), using simulated annealing and involving over one million local optimizations. Afterwards, the most promising structure candidates among the minima found were subjected to local optimizations on ab initio level. Density functional theory (DFT) calculations were performed, using the GGA-PBE functional, together with the hybrid HSE06 exchange-correlation functional. Seven most relevant low-energy minima were found after the final ab initio relaxation. The global minimum found corresponds to the α-LaOI tetragonal structure in agreement with previous experimental and theoretical reports. The prediction of the additional β-, γ-, δ-, ϵ-, ζ-, and η-LaOI modifications demonstrate the rich diversity of local cation-anion coordinations and structure types ranging from cubic and tetragonal, over rhombohedral and orthorhombic to monoclinic symmetry. Moreover, there are many previous experimental reports on related structures in the lanthanide oxyfluorides, which might guide possible future syntheses of LaOI-modifications. A successful synthesis of these novel LaOI materials could have multiple technological applications ranging from nano- and bio-materials to medicine, solid oxide fuel cells and photocatalytic materials.",
journal = "Zeitschrift für anorganische und allgemeine Chemie",
title = "Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI",
volume = "648",
number = "24",
pages = "e202200308",
doi = "10.1002/zaac.202200308"
}

Pejić, M., Zagorac, D., Zagorac, J. B., Matović, B.,& Schön, J. C.. (2022). Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI. in Zeitschrift für anorganische und allgemeine Chemie, 648(24), e202200308.
https://doi.org/10.1002/zaac.202200308

Pejić M, Zagorac D, Zagorac JB, Matović B, Schön JC. Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI. in Zeitschrift für anorganische und allgemeine Chemie. 2022;648(24):e202200308.
doi:10.1002/zaac.202200308 .

Pejić, Milan, Zagorac, Dejan, Zagorac, Jelena B., Matović, Branko, Schön, Johann Christian, "Structure prediction via global energy landscape exploration of the ternary rare-earth compound LaOI" in Zeitschrift für anorganische und allgemeine Chemie, 648, no. 24 (2022):e202200308,
https://doi.org/10.1002/zaac.202200308 . .

TY  - JOUR
AU  - Zagorac, Dejan
AU  - Zagorac, Jelena B.
AU  - Pejić, Milan
AU  - Matović, Branko
AU  - Schön, Johann Christian
PY  - 2022
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/10250
AB  - We report on a new class of ZnO/ZnS nanomaterials based on the wurtzite/sphalerite architecture with improved electronic properties. Semiconducting properties of pristine ZnO and ZnS compounds and mixed ZnO1−xSx nanomaterials have been investigated using ab initio methods. In particular, we present the results of our theoretical investigation on the electronic structure of the ZnO1−xSx (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) nanocrystalline polytypes (2H, 3C, 4H, 5H, 6H, 8H, 9R, 12R, and 15R) calculated using hybrid PBE0 and HSE06 functionals. The main observations are the possibility of alternative polytypic nanomaterials, the effects of structural features of such polytypic nanostructures on semiconducting properties of ZnO/ZnS nanomaterials, the ability to tune the band gap as a function of sulfur content, as well as the influence of the location of sulfur layers in the structure that can dramatically affect electronic properties. Our study opens new fields of ZnO/ZnS band gap engineering on a multi-scale level with possible applications in photovoltaics, light-emitting diodes, laser diodes, heterojunction solar cells, infrared detectors, thermoelectrics, or/and nanostructured ceramics.
T2  - Nanomaterials
T1  - Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials
VL  - 12
IS  - 9
SP  - 1595
DO  - 10.3390/nano12091595
ER  - 

@article{
author = "Zagorac, Dejan and Zagorac, Jelena B. and Pejić, Milan and Matović, Branko and Schön, Johann Christian",
year = "2022",
abstract = "We report on a new class of ZnO/ZnS nanomaterials based on the wurtzite/sphalerite architecture with improved electronic properties. Semiconducting properties of pristine ZnO and ZnS compounds and mixed ZnO1−xSx nanomaterials have been investigated using ab initio methods. In particular, we present the results of our theoretical investigation on the electronic structure of the ZnO1−xSx (x = 0.20, 0.25, 0.33, 0.50, 0.60, 0.66, and 0.75) nanocrystalline polytypes (2H, 3C, 4H, 5H, 6H, 8H, 9R, 12R, and 15R) calculated using hybrid PBE0 and HSE06 functionals. The main observations are the possibility of alternative polytypic nanomaterials, the effects of structural features of such polytypic nanostructures on semiconducting properties of ZnO/ZnS nanomaterials, the ability to tune the band gap as a function of sulfur content, as well as the influence of the location of sulfur layers in the structure that can dramatically affect electronic properties. Our study opens new fields of ZnO/ZnS band gap engineering on a multi-scale level with possible applications in photovoltaics, light-emitting diodes, laser diodes, heterojunction solar cells, infrared detectors, thermoelectrics, or/and nanostructured ceramics.",
journal = "Nanomaterials",
title = "Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials",
volume = "12",
number = "9",
pages = "1595",
doi = "10.3390/nano12091595"
}

Zagorac, D., Zagorac, J. B., Pejić, M., Matović, B.,& Schön, J. C.. (2022). Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials. in Nanomaterials, 12(9), 1595.
https://doi.org/10.3390/nano12091595

Zagorac D, Zagorac JB, Pejić M, Matović B, Schön JC. Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials. in Nanomaterials. 2022;12(9):1595.
doi:10.3390/nano12091595 .

Zagorac, Dejan, Zagorac, Jelena B., Pejić, Milan, Matović, Branko, Schön, Johann Christian, "Band Gap Engineering of Newly Discovered ZnO/ZnS Polytypic Nanomaterials" in Nanomaterials, 12, no. 9 (2022):1595,
https://doi.org/10.3390/nano12091595 . .