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| Author | Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. | ||||
| Title | Electronic and vibrational properties of PbI2: From bulk to monolayer | Type | A1 Journal article | ||
Year  |
2018 | Publication | Physical review B | Abbreviated Journal | Phys Rev B |
| Volume | 98 | Issue | 8 | Pages | 085431 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| 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, A(1g) and E-g, exhibit phonon hardening with an increasing number of layers due to the interlayer van der Waals interaction. Moreover, the Raman activity of the A(1g) 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 monatomic (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. | ||||
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| Publisher | American Physical Society | Place of Publication | New York, N.Y | Editor | |
| Language | Wos | 000442667200008 | Publication Date | 2018-08-24 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 2469-9969; 2469-9950 | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.836 | Times cited | 41 | Open Access | |
| Notes | ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under Project No. 117F095. Part of this work was supported by FLAG-ERA project TRANS-2D-TMD. ; | Approved | Most recent IF: 3.836 | ||
| Call Number | UA @ lucian @ c:irua:153716UA @ admin @ c:irua:153716 | Serial | 5097 | ||
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