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

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.