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 . 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 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 compounds which influences the mechanical behavior. The damage of in its magnetic ground state of A-type antiferromagnetic structure is found to occur at much higher strain than that of the nonmagnetic .
4 More- Received 31 March 2017
- Revised 26 April 2017
DOI:https://doi.org/10.1103/PhysRevB.95.184106
©2017 American Physical Society