Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/8798
Title: Functionalization of single-layer TaS2 and formation of ultrathin Janus structures
Authors: Kahraman, Zeynep
Yağmurcukardeş, Mehmet
Şahin, Hasan
Keywords: 2D materials
Piezoelectricity
Adsorption
Issue Date: 2020
Publisher: Cambridge University Press
Abstract: Ab initio calculations are performed to investigate the structural, vibrational, electronic, and piezoelectric properties of functionalized single layers of TaS2. We find that single-layer TaS2 is a suitable host material for functionalization via fluorination and hydrogenation. The one-side fluorinated (FTaS2) and hydrogenated (HTaS2) single layers display indirect gap semiconducting behavior in contrast to bare metallic TaS2. On the other hand, it is shown that as both surfaces of TaS2 are saturated anti-symmetrically, the formed Janus structure is a dynamically stable metallic single layer. In addition, it is revealed that out-of-plane piezoelectricity is created in all anti-symmetric structures. Furthermore, the Janus-type single-layer has the highest specific heat capacity to which longitudinal and transverse acoustical phonon modes have contribution at low temperatures. Our findings indicate that single-layer TaS2 is suitable for functionalization via H and F atoms that the formed, anti-symmetric structures display distinctive electronic, vibrational, and piezoelectric properties.
URI: https://doi.org/10.1557/jmr.2020.64
https://hdl.handle.net/11147/8798
ISSN: 0884-2914
2044-5326
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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