Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/7624
Title: Electronic and vibrational properties of PbI2: From bulk to monolayer
Authors: Yağmurcukardeş, Mehmet
Peeters, François M.
Şahin, Hasan
Keywords: Monolayers
Phonons
Lead iodide
Linear chain model
Issue Date: Aug-2018
Publisher: American Physical Society
Source: Yağmurcukardeş, M., Peeters, F. M., and Şahin, H. (2018). Electronic and vibrational properties of PbI2: From bulk to monolayer. Physical Review B, 98(8). doi:10.1103/PhysRevB.98.085431
Abstract: Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multilayered PbI2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum. Electronic-band structure calculations reveal that the direct or indirect semiconducting behavior of PbI2 is strongly influenced by the number of layers. We find that at 3L thickness there is a direct-to-indirect band gap transition (from bulk-to-monolayer). It is shown that in the Raman spectrum two prominent peaks, A1g and Eg, exhibit phonon hardening with an increasing number of layers due to the interlayer van der Waals interaction. Moreover, the Raman activity of the A1g mode significantly increases with an increasing number of layers due to the enhanced out-of-plane dielectric constant in the few-layer case. We further characterize rigid-layer vibrations of low-frequency interlayer shear (C) and breathing (LB) modes in few-layer PbI2. A reduced monoatomic (linear) chain model (LCM) provides a fairly accurate picture of the number of layers dependence of the low-frequency modes and it is shown also to be a powerful tool to study the interlayer coupling strength in layered PbI2.
URI: https://doi.org/10.1103/PhysRevB.98.085431
https://hdl.handle.net/11147/7624
ISSN: 2469-9950
2469-9950
2469-9969
Appears in Collections:Photonics / Fotonik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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