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

We investigate the effect of alloying on Ti2C MXene to understand their role in manipulating its mechanical properties. We consider substitutional doping of B at C site of Ti2C. We estimate the quantities such as in-plane stiffness, Young’s modulus, and critical strain and establish that B doping is highly effective in improving the elastic properties of Ti2C. Our study further reveals the presence of strong spin-phonon coupling in unpassivated Ti2C compounds which influences its 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.