Theoretical investigation of structure stabilities, electronic and thermodynamic properties of 2D Mo-based MXene Mon+1Xn (X = C, N and n=1, 2, 3)

MXenes are two-dimensional (2D) material highly attractive to the scientific community because of its unique properties and diverse potential applications. To explore further interesting and fascinating properties such as structural stability , electronic and thermodynamic properties through a theoretical investigation of 2D Mo-based MXene Mo n +1 X n (X = C, N and n = 1, 2, 3) with C ad N compositions and various atomic layers (n) using the density functional theory. Here, the effect of varying numbers of (n) MXene with C and N compositions is studied and investigated on the electronic, thermodynamic, and structural stability of 2D Mo-based MXene Mon+1Xn. The result reveals that the number of (n) highlights the critical influence on structure stability. Moreover, the electronic properties indicate that 2D Mo-based MXene Mo n +1 X n are metallic, with a notable improved total density of state (TDOS) increase in the number of (n). Moreover, the thermodynamic stabilities of 2D Mo-based MXene Mo n +1 X n were analyzed and examined using the Gibbs2 code. The findings indicate Mo4N3 exhibits greater stability than the chosen 2D Mo-based MXene Mo n +1 X n compound. The structural, electronic and thermodynamic properties of 2D Mo-based MXene Mo n +1 X n provide insight into their many industrial applications, such as energy storage devices, catalysis and electromagnetic interference shielding.