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

Published online by Cambridge University Press:  08 April 2020

Zeynep Kahraman ,
Mehmet Yagmurcukardes  and
Hasan Sahin
Zeynep Kahraman*
Affiliation:
Department of Photonics, Izmir Institute of Technology, Izmir 35430, Turkey
Mehmet Yagmurcukardes
Affiliation:
Department of Physics, University of Antwerp, Antwerpen B-2020, Belgium
Hasan Sahin*
Affiliation:
Department of Photonics, Izmir Institute of Technology, Izmir 35430, Turkey
*
a)Address all correspondence to these authors. e-mail: [email protected]
b)e-mail: [email protected]
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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.

Keywords

2D materialspiezoelectricadsorption
Type
Invited Feature Paper
Information
Journal of Materials Research , Volume 35 , Issue 11: Focus Section: Heterogeneity in Beyond Graphene 2D Materials , 15 June 2020 , pp. 1397 - 1406
Copyright
Copyright © Materials Research Society 2020

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Footnotes

This paper has been selected as an Invited Feature Paper.

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