Band-Gap Engineering and Unusual Behavior of Electronic Properties during Anion Substitution of Sulfur in LaFSe
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Аутори
Zagorac, DejanBuyer, Constantin
Zagorac, Jelena
Škundrić, Tamara
Schön, Christian J.
Schleid, Thomas
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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.
Кључне речи:
Band structure / Chemical structure / Electrical conductivity / Modification / SulfurИзвор:
Crystal Growth & Design, 2024, 24, 4, 1648-1657Финансирање / пројекти:
- Министарство науке, технолошког развоја и иновација Републике Србије, институционално финансирање - 200017 (Универзитет у Београду, Институт за нуклеарне науке Винча, Београд-Винча) (RS-MESTD-inst-2020-200017)
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VinčaTY - 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 . .