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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 |
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1-s2.0-S016943322032821X-main.pdf | 2.97 MB | Adobe PDF | View/Open |
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