Comparative study of Mo2Ga2C with superconducting MAX phase Mo2GaC: a first-principles calculations

TL;DR

This study uses first-principles calculations to explore the structural, electronic, optical, and thermodynamic properties of Mo2Ga2C, comparing it with the superconducting MAX phase Mo2GaC, and assesses its potential for technological applications.

Contribution

It provides the first comprehensive theoretical analysis of Mo2Ga2C's properties, including optical and thermodynamic characteristics, and evaluates its superconducting potential.

Findings

Mo2Ga2C exhibits metallic behavior with a DOS at Fermi level of 4.2 states/eV.

Optical properties indicate potential for solar reflection applications.

Thermodynamic properties are derived using the quasi-harmonic Debye model.

Abstract

The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the lattice parameters are compared with available experimental data. The electronic density of states (DOS) is calculated and analyzed. The metallic behavior for the compound is confirmed and the value of DOS at Fermi level is 4.2 states per unit cell per eV. Technologically important optical parameters (e.g., dielectric function, refractive index, absorption coefficient, photo conductivity, reflectivity, and loss function) have been calculated for the first time. The study of dielectric constant (e1) indicates the Drude-like behavior. The absorption and conductivity spectra suggest that the compound is metallic. The reflectance spectrum shows that this compound has the potential to be used as a solar reflector. The thermodynamic properties such as the temperature and pressure dependent bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient of Mo2Ga2C MAX phase are derived from the quasi-harmonic Debye model with phononic effect also for the first time. Analysis of Tc expression using available parameter values (DOS, Debye temperature, atomic mass etc.) suggests that the compound is less likely to be superconductor.