TY  - JOUR
AU  - Zagorac, Dejan
AU  - Buyer, Constantin
AU  - Zagorac, Jelena
AU  - Škundrić, Tamara
AU  - Schön, Christian J.
AU  - Schleid, Thomas
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/12879
AB  - LaFSe and LaFS materials have shown great potential for various optoelectronic applications, such as photovoltaics, light-emitting diodes, and photodetectors. Mixed LaFSe/LaFS compounds have been synthesized through high-temperature experiments. The introduction of sulfur into LaFSe causes distortion in the crystal lattice, leading to changes in the unit cell. A new algorithm is presented that keeps the symmetries of the mixed LaFSe/LaFS phases, and it is combined with ab initio structure optimization in order to efficiently generate and compute models for solid solution-type compounds. There is good agreement between experimental and theoretical data, and additional predicted structures under extreme conditions in various lanthanoid fluoride selenides/sulfides have been introduced. The substitution of selenium for sulfur within the LaFSe lattice can result in some unusual electronic properties, including changes in the size of the band gap, the character of the gap, and the electronic structure of the material.
T2  - Crystal Growth & Design
T1  - Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe
VL  - 24
IS  - 4
SP  - 1648
EP  - 1657
DO  - 10.1021/acs.cgd.3c01291
ER  - 

@article{
author = "Zagorac, Dejan and Buyer, Constantin and Zagorac, Jelena and Škundrić, Tamara and Schön, Christian J. and Schleid, Thomas",
year = "2024",
abstract = "LaFSe and LaFS materials have shown great potential for various optoelectronic applications, such as photovoltaics, light-emitting diodes, and photodetectors. Mixed LaFSe/LaFS compounds have been synthesized through high-temperature experiments. The introduction of sulfur into LaFSe causes distortion in the crystal lattice, leading to changes in the unit cell. A new algorithm is presented that keeps the symmetries of the mixed LaFSe/LaFS phases, and it is combined with ab initio structure optimization in order to efficiently generate and compute models for solid solution-type compounds. There is good agreement between experimental and theoretical data, and additional predicted structures under extreme conditions in various lanthanoid fluoride selenides/sulfides have been introduced. The substitution of selenium for sulfur within the LaFSe lattice can result in some unusual electronic properties, including changes in the size of the band gap, the character of the gap, and the electronic structure of the material.",
journal = "Crystal Growth & Design",
title = "Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe",
volume = "24",
number = "4",
pages = "1648-1657",
doi = "10.1021/acs.cgd.3c01291"
}

Zagorac, D., Buyer, C., Zagorac, J., Škundrić, T., Schön, C. J.,& Schleid, T.. (2024). Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe. in Crystal Growth & Design, 24(4), 1648-1657.
https://doi.org/10.1021/acs.cgd.3c01291

Zagorac D, Buyer C, Zagorac J, Škundrić T, Schön CJ, Schleid T. Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe. in Crystal Growth & Design. 2024;24(4):1648-1657.
doi:10.1021/acs.cgd.3c01291 .

Zagorac, Dejan, Buyer, Constantin, Zagorac, Jelena, Škundrić, Tamara, Schön, Christian J., Schleid, Thomas, "Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe" in Crystal Growth & Design, 24, no. 4 (2024):1648-1657,
https://doi.org/10.1021/acs.cgd.3c01291 . .

TY  - CONF
AU  - Zagorac, Dejan
AU  - Buyer, Constantin
AU  - Zagorac, Jelena
AU  - Grossholz, Hagen
AU  - Wolf, Sarah
AU  - Škundrić, Tamara
AU  - Pejić, Milan
AU  - Jovanović, Dušica
AU  - Schön, Christian J.
AU  - Schleid, Thomas
PY  - 2024
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/13147
PB  - Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade
PB  - Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)
C3  - IMEC2024 - 2nd International Conference on Innovative Materials in Extreme Conditions : Book of abstracts
T1  - Study of lanthanum fluoride selenides using a combination of crystal structure prediction and DFT calculations with experimental synthesis and characterization
SP  - 47
EP  - 47
UR  - https://hdl.handle.net/21.15107/rcub_vinar_13147
ER  - 

@conference{
author = "Zagorac, Dejan and Buyer, Constantin and Zagorac, Jelena and Grossholz, Hagen and Wolf, Sarah and Škundrić, Tamara and Pejić, Milan and Jovanović, Dušica and Schön, Christian J. and Schleid, Thomas",
year = "2024",
publisher = "Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade, Belgrade : Serbian Society for Innovative Materials in Extreme Conditions (SIM-EXTREME)",
journal = "IMEC2024 - 2nd International Conference on Innovative Materials in Extreme Conditions : Book of abstracts",
title = "Study of lanthanum fluoride selenides using a combination of crystal structure prediction and DFT calculations with experimental synthesis and characterization",
pages = "47-47",
url = "https://hdl.handle.net/21.15107/rcub_vinar_13147"
}

Zagorac, D., Buyer, C., Zagorac, J., Grossholz, H., Wolf, S., Škundrić, T., Pejić, M., Jovanović, D., Schön, C. J.,& Schleid, T.. (2024). Study of lanthanum fluoride selenides using a combination of crystal structure prediction and DFT calculations with experimental synthesis and characterization. in IMEC2024 - 2nd International Conference on Innovative Materials in Extreme Conditions : Book of abstracts
Belgrade : Vinča Institute of Nuclear Sciences - National Institute of thе Republic of Serbia, University of Belgrade., 47-47.
https://hdl.handle.net/21.15107/rcub_vinar_13147

Zagorac D, Buyer C, Zagorac J, Grossholz H, Wolf S, Škundrić T, Pejić M, Jovanović D, Schön CJ, Schleid T. Study of lanthanum fluoride selenides using a combination of crystal structure prediction and DFT calculations with experimental synthesis and characterization. in IMEC2024 - 2nd International Conference on Innovative Materials in Extreme Conditions : Book of abstracts. 2024;:47-47.
https://hdl.handle.net/21.15107/rcub_vinar_13147 .

Zagorac, Dejan, Buyer, Constantin, Zagorac, Jelena, Grossholz, Hagen, Wolf, Sarah, Škundrić, Tamara, Pejić, Milan, Jovanović, Dušica, Schön, Christian J., Schleid, Thomas, "Study of lanthanum fluoride selenides using a combination of crystal structure prediction and DFT calculations with experimental synthesis and characterization" in IMEC2024 - 2nd International Conference on Innovative Materials in Extreme Conditions : Book of abstracts (2024):47-47,
https://hdl.handle.net/21.15107/rcub_vinar_13147 .