Possible applications of Mo2C in the orthorhombic and hexagonal phases explored via ab-initio investigations of elastic, bonding, optoelectronic and thermophysical properties

TL;DR

This study uses first-principles calculations to explore the structural, electronic, elastic, optical, and thermophysical properties of orthorhombic and hexagonal Mo2C, revealing their stability and potential applications in coatings and radiation absorption.

Contribution

It provides a comprehensive ab-initio analysis of Mo2C phases, highlighting their stability, bonding, and optical properties, which were not previously detailed for both phases.

Findings

Both phases are mechanically and dynamically stable.

Mo2C exhibits metallic behavior with mixed ionic and covalent bonding.

High reflectivity and UV absorption make Mo2C suitable for coatings.

Abstract

Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic behaviors, phonon dispersions, optical properties, and various thermophysical properties of binary orthogonal and hexagonal Mo2C compounds in details via first-principles calculations using the density functional theory (DFT). The calculated ground state lattice parameters in both the symmetries are in excellent agreement with available experimental results. The calculated electronic band structure, density of states, and optical properties of Mo2C in both structures reveal metallic features. The orthorhombic crystal shows higher level mechanical and thermal anisotropy compared to that in the hexagonal phase. The elastic constants and phonon dispersion calculations show that, in both structures, Mo2C is mechanically and dynamically stable. A comprehensive mechanical and thermophysical study shows that both phases possess high structural stability, reasonably good machinability, ductile nature, high hardness, low compressibility, high Debye temperature and high melting temperature. Moreover, the electronic energy density of states, electron density distribution, elastic properties, and Mulliken bond population analyses indicate that the structures under consideration consist of mixed bonding characteristics with ionic and covalent contributions. High reflectivity over wide spectral range makes the compound suitable as reflecting coating. Both the structures are efficient absorber of ultraviolet radiation. The refractive indices are quite high in the infrared to visible range.