Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6691
Title: Stability, electronic and phononic properties of ß and 1T structures of SiTex (x = 1, 2) and their vertical heterostructures
Authors: Kandemir, Ali
İyikanat, Fadıl
Şahin, Hasan
Kandemir, Ali
İyikanat, Fadıl
Şahin, Hasan
Izmir Institute of Technology. Materials Science and Engineering
Izmir Institute of Technology. Physics
Izmir Institute of Technology. Materials Science and Engineering
Izmir Institute of Technology. Physics
Izmir Institute of Technology. Photonics
Keywords: Schottky barriers
Silicon-based nanomaterials
Vertical heterostructures
Monolayers
Structural optimization
Silicon ditelluride
Issue Date: Aug-2017
Publisher: IOP Publishing Ltd.
Source: Kandemir, A., İyikanat, F., and Şahin, H. (2017). Stability, electronic and phononic properties of β and 1T structures of SiTex (x = 1, 2) and their vertical heterostructures. Journal of Physics Condensed Matter, 29(39). doi:10.1088/1361-648X/aa80b1
Abstract: By performing first-principles calculations, we predict a novel, stable single layer phase of silicon ditelluride, 1T-SiTe2, and its possible vertical heterostructures with single layer β-SiTe. Structural optimization and phonon calculations reveal that 1T-SiTe2 structure has a dynamically stable ground state. Further analysis of the vibrational spectrum at the - point shows that single layer 1T-SiTe2 has characteristic phonon modes at 80, 149, 191 and 294 cm-1. Electronic-band structure demonstrates that 1T-SiTe2 phase exhibits a nonmagnetic metallic ground state with a negligible intrinsic spinorbit splitting. Moreover, it is shown that similar structural parameters of 1T-SiTe2 and existing β-SiTe phases allows construction of 1T-β heterostructures with a negligible lattice mismatch. In this regard, it is found that two energetically favorable stacking orders, namely AA and ATB, have distinctive shear and layer breathing phonon modes. It is important to note that the combination of semiconducting β-SiTe and metallic 1T-SiTe2 building blocks forms ultra-thin Schottky barriers that can be used in nanoscale optoelectronic device technologies.
URI: http://doi.org/10.1088/1361-648X/aa80b1
http://hdl.handle.net/11147/6691
ISSN: 0953-8984
0953-8984
1361-648X
Appears in Collections:Materials Science and Engineering / Malzeme Bilimi ve Mühendisliği
Photonics / Fotonik
Physics / Fizik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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