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Functionalization of single-layer TaS2 and formation of ultrathin Janus structures

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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.

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Acknowledgments

Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a post-doctoral fellowship (M.Y.).

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Authors and Affiliations

  1. Department of Photonics, Izmir Institute of Technology, Izmir, 35430, Turkey

    Zeynep Kahraman & Hasan Sahin

  2. Department of Physics, University of Antwerp, Antwerpen, B-2020, Belgium

    Mehmet Yagmurcukardes

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  1. Zeynep Kahraman
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  3. Hasan Sahin
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Correspondence to Zeynep Kahraman or Hasan Sahin.

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Kahraman, Z., Yagmurcukardes, M. & Sahin, H. Functionalization of single-layer TaS2 and formation of ultrathin Janus structures. Journal of Materials Research 35, 1397–1406 (2020). https://doi.org/10.1557/jmr.2020.64

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