In
this work, density functional theory (DFT)-based calculations
were performed to compute the physical properties (structural stability,
mechanical behavior, and electronic, thermodynamic, and optical properties)
of synthesized MAX phases Hf
2
SB, Hf
2
SC, Hf
2
SeB, Hf
2
SeC, and Hf
2
TeB and the as-yet-undiscovered
MAX carbide phase Hf
2
TeC. Calculations of formation energy,
phonon dispersion curves, and elastic constants confirmed the stability
of the aforementioned compounds, including the predicted Hf
2
TeC. The obtained values of lattice parameters, elastic constants,
and elastic moduli of Hf
2
SB, Hf
2
SC, Hf
2
SeB, Hf
2
SeC, and Hf
2
TeB showed fair agreement
with earlier studies, whereas the values of the aforementioned parameters
for the predicted Hf
2
TeC exhibit a good consequence of
B replacement by C. The anisotropic mechanical properties are exhibited
by the considered MAX phases. The metallic nature and its anisotropic
behavior were revealed by the electronic band structure and density
of states. The analysis of the thermal properties—Debye temperature,
melting temperature, minimum thermal conductivity, and Grüneisen
parameter—confirmed that the carbide phases were more suited
than the boride phases considered herein. The MAX phase’s response
to incoming photons further demonstrated that they were metallic.
Their suitability for use as coating materials to prevent solar heating
was demonstrated by the reflectivity spectra. Additionally, this study
demonstrated the impact of B replacing C in the MAX phases.