Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/10198
Title: Stable janus TaSe2 single-layers via surface functionalization
Authors: Kahraman, Zeynep
Başkurt, Mehmet
Yağmurcukardeş, Nesli
Chaves, A.
Şahin, Hasan
Keywords: Asymmetric surface functionalization
Density functional theory
Janus single-layers
TaSe2
Publisher: Elsevier Ltd.
Abstract: First-principles calculations are performed in order to investigate the formation of Janus structures of single-layer TaSe2. The structural optimizations and phonon band dispersions reveal that the formation and stability of hydrogenated (HTaSe2), fluorinated (FTaSe2), and the one-side hydrogenated and one-side fluorinated (Janus-HTaSe2F) single-layers are feasible in terms of their phonon band dispersions. It is shown that bare metallic single-layer TaSe2 can be turned into a semiconductor as only one of its surface is functionalized while it remains as a metal via its two surfaces functionalization. In addition, the semiconducting nature of single-layers HTaSe2 and FTaSe2 and the metallic behavior of Janus TaSe2 are found to be robust under applied uniaxal strains. Further analysis on piezoelectric properties of the predicted single-layers reveal the enhanced in-plane and out-of-plane piezoelectricity via formed Janus-HTaSe2F. Our study indicates that single-layer TaSe2 is a suitable host material for surface functionalization via fluorination and hydrogenation which exhibit distinctive electronic and vibrational properties. © 2020 Elsevier B.V.
URI: https://doi.org/10.1016/j.apsusc.2020.148064
https://hdl.handle.net/11147/10198
ISSN: 0169-4332
1873-5584
Appears in Collections:Photonics / Fotonik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

Files in This Item:
File SizeFormat 
1-s2.0-S016943322032821X-main.pdf2.97 MBAdobe PDFView/Open
Show full item record



CORE Recommender

SCOPUSTM   
Citations

6
checked on Dec 20, 2024

WEB OF SCIENCETM
Citations

6
checked on Dec 21, 2024

Page view(s)

15,338
checked on Dec 16, 2024

Download(s)

68
checked on Dec 16, 2024

Google ScholarTM

Check




Altmetric


Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.