Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6731
Title: Thinning CsPb2Br5 perovskite down to monolayers: Cs-dependent stability
Authors: İyikanat, Fadıl
Sarı, Emre
Şahin, Hasan
İyikanat, Fadıl
Sarı, Emre
Şahin, Hasan
Izmir Institute of Technology. Physics
Izmir Institute of Technology. Physics
Izmir Institute of Technology. Photonics
Keywords: Perovskites
Monolayers
Light emitting diodes
Issue Date: Oct-2017
Publisher: American Physical Society
Source: İyikanat, F., Sarı, E., and Şahin, H. (2017). Thinning CsPb2Br5 perovskite down to monolayers: Cs-dependent stability. Physical Review B, 96(15). doi:10.1103/PhysRevB.96.155442
Abstract: Using first-principles density functional theory calculations, we systematically investigate the structural, electronic, and vibrational properties of bulk and potential single-layer structures of perovskitelike CsPb2Br5 crystal. It is found that while Cs atoms have no effect on the electronic structure, their presence is essential for the formation of stable CsPb2Br5 crystals. The calculated vibrational spectra of the crystal reveal that not only the bulk form but also the single-layer forms of CsPb2Br5 are dynamically stable. Predicted single-layer forms can exhibit either semiconducting or metallic character. Moreover, the modification of the structural, electronic, and magnetic properties of single-layer CsPb2Br5 upon formation of vacancy defects is investigated. It is found that the formation of Br vacancy (i) has the lowest formation energy, (ii) significantly changes the electronic structure, and (iii) leads to ferromagnetic ground state in the single-layer CsPb2Br5. However, the formation of Pb and Cs vacancies leads to p-type doping of the single-layer structure. Results reported herein reveal that the single-layer CsPb2Br5 crystal is a novel stable perovskite with enhanced functionality and a promising candidate for nanodevice applications.
URI: http://doi.org/10.1103/PhysRevB.96.155442
http://hdl.handle.net/11147/6731
ISSN: 2469-9950
2469-9950
2469-9969
Appears in Collections:Photonics / Fotonik
Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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