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Binary carbides demonstrate attractive set of physical properties that aresuitable for numerous and diverse applications. In the present study, we haveexplored the structural properties, electronic structures, elastic constants,acoustic behaviors, phonon dispersions, optical properties, and variousthermophysical properties of binary orthogonal and hexagonal Mo2C compounds indetails via first-principles calculations using the density functional theory(DFT). The calculated ground state lattice parameters in both the symmetriesare in excellent agreement with available experimental results. The calculatedelectronic band structure, density of states, and optical properties of Mo2C inboth structures reveal metallic features. The orthorhombic crystal shows higherlevel mechanical and thermal anisotropy compared to that in the hexagonalphase. The elastic constants and phonon dispersion calculations show that, inboth structures, Mo2C is mechanically and dynamically stable. A comprehensivemechanical and thermophysical study shows that both phases possess highstructural stability, reasonably good machinability, ductile nature, highhardness, low compressibility, high Debye temperature and high meltingtemperature. Moreover, the electronic energy density of states, electrondensity distribution, elastic properties, and Mulliken bond population analysesindicate that the structures under consideration consist of mixed bondingcharacteristics with ionic and covalent contributions. High reflectivity overwide spectral range makes the compound suitable as reflecting coating. Both thestructures are efficient absorber of ultraviolet radiation. The refractiveindices are quite high in the infrared to visible range.

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