Mechanical, electronic and thermodynamic properties of TE-C36 under high pressure

Abstract

The structural parameters, mechanical, electronic and thermodynamic properties of TE-C36 under high pressure were calculated via the density functional theory in combination with the quasi-harmonic Debye model. The results show that the pressure has significant effects on the equilibrium structure parameters, mechanical, electronic and thermodynamic properties of TE-C36. The obtained ground state structural parameters are in good agreement with previous theoretical results. The mechanically and dynamically stable under pressure were confirmed by the calculated elastic constants and phonon dispersion spectra. The elastic constants, elastic modulus, B/G ratio, Poisson’s ratio and Vicker’s hardness were determined in the pressure range of 0–100 GPa. The elastic anisotropy of TE-C36 under pressure are also determined in detail. The electronic structure calculations reveal that TE-C36 remains a direct band gap semiconductor when the pressure changes from 0 to 100 GPa, and the band gap decreases with increasing pressure. Furthermore, the pressure and temperature dependence of thermal expansion coefficient, heat capacity and Debye temperature are predicted in a wide pressure (0–90 GPa) and temperature (0–2500 K) ranges. The obtained results are expected to provide helpful guidance for the future synthesis and application of TE-C36.