Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/8805
Title: Orthorhombic CsPbI3 perovskites: Thickness-dependent structural, optical and vibrational properties
Authors: Özen, Sercan
İyikanat, Fadıl
Özcan, Mehmet
Tekneci, Gülsüm Efsun
Eren, İsmail
Sözen, Yiğit
Şahin, Hasan
Keywords: Density functional theory
Perovskites
Thickness dependency
Electronic band structure
Phonons
Optical properties
Issue Date: 2020
Publisher: Elsevier Ltd.
Abstract: Cesium lead halide perovskites have been subject to intense investigation, mostly because of their potential to be used in optoelectronic device applications. However, regarding the need for nanoscale materials in forthcoming nanotechnology applications, understanding of how the characteristic properties of these perovskite crystals are modified through dimensional crossover is essential. In this study, thickness-dependence of the structural, electronic and vibrational properties of orthorhombic CsPbI3, which is one of the most stable phase at room temperature, is investigated by means of state-of-the-art first-principles calculations. Our results show that (i) bilayers and monolayers of CsPbI3 can be stabilized in orthorhombic crystal symmetry, (ii) among; the possible ultra-thin perovskites only structures with CsI-terminated surface are dynamically stable (iii) electronic band gap increases with decrease in perovskite thickness due to quantum size effect and (iv) reflectivity and transmissivity of the orthorhombic CsPbI3 can be tuned by varying the thickness that modifies the electron confinement. (c) 2019 Elsevier B.V. All rights reserved.
Description: OZEN, Sercan/0000-0001-9955-4158
WOS: 000533853800001
URI: https://doi.org/10.1016/j.cocom.2019.e00453
https://hdl.handle.net/11147/8805
ISSN: 2352-2143
Appears in Collections:Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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