Manipulating the mechanical properties of Ti2C MXene: Effect of substitutional doping

Poulami Chakraborty, Tilak Das, Dhani Nafday, Lilia Boeri, and Tanusri Saha-Dasgupta
Phys. Rev. B 95, 184106 – Published 18 May 2017
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Abstract

With the aim of manipulating the mechanical properties of the recently discussed two-dimensional material MXene, we investigate the effect of alloying. We consider substitutional doping of B and V at Ti and C sites of Ti2C. Calculations of quantities such as in-plane stiffness, Young's modulus, and critical strain through rigorous first-principles technique establish that B doping is highly effective in improving the elastic properties. Oxygen passivation of B-doped Ti2C in addition to improved elastic properties also exhibits reasonably high critical strains making them ideally suited for applications in flexible devices. Our study further reveals the presence of strong spin-phonon coupling in unpassivated Ti2C compounds which influences the mechanical behavior. The damage of Ti2C in its magnetic ground state of A-type antiferromagnetic structure is found to occur at much higher strain than that of the nonmagnetic Ti2C.

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  • Received 31 March 2017
  • Revised 26 April 2017

DOI:https://doi.org/10.1103/PhysRevB.95.184106

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Poulami Chakraborty1, Tilak Das2, Dhani Nafday1, Lilia Boeri3, and Tanusri Saha-Dasgupta1,*

  • 1Department of Condensed Matter Physics and Materials Science, S. N. Bose National Center for Basic Sciences, JD Block, Sector III, Salt Lake City, Kolkata 700 106, India
  • 2Department of Physical Sciences, Indian Institute of Science Education and Research-Kolkata, Mohanpur Campus, PO BCKV Campus Main Office, Nadia 741252, West Bengal, India
  • 3Institute for Theoretical and Computational Physics, TU Graz, Petersgasse 16, 8010 Graz, Austria

  • *Corresponding author: t.sahadasgupta@gmail.com

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Issue

Vol. 95, Iss. 18 — 1 May 2017

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