First principles insights on the structural, mechanical, dynamical, thermoelectric and thermodynamics properties of novel topological (ScSb) semi-metal

Abstract

In the present report, we have a detailed investigation of the structural, electronic, mechanical, thermoelectric thermodynamic responses of ScSb with external pressure to full potential Linearized augmented Plane-wave technique (FP-LAPW) and semi-classical Boltzmann transport equation based on density functional theory (DFT). Computed the structure of ScSb compound having ground state energy and dynamically stable. Diverse approximations were employed in electronic properties to account for precise exchange and correlation effects. The dynamically and mechanically stability structure is confirmed by the estimation of phonon and elastic constants such as Bulk modulus, Young’s modulus, Poisson's ratio, and shear anisotropy factor. For the transition of carriers from the valence band to conduction, we calculated the electron localized function (ELF), electron, and hole effective mass. Transports properties calculated against temperature, chemical potential, as well as carriers concentrations by employing the external pressure (0GP, 25 GPa, and 40 Gpa) were studied using the semi-classical equation in Boltzmann theory. Thermodynamics properties were computed with external pressure having the variation of temperature in this material which is investigated across a wide temperature range (200–1200 K). Maximum Power factor, electrical conductivity, and thermal conductivity are determined to be 0.3 × 1010 W/mK2s,3 × 1020 (Ω.m.s)-1, and 2.1 × 1015 W/mKs at 300 K against temperature respectively. Because of its non-trivial topological character, this material has a big power factor, which strongly implies that it can operate as a suitable thermoelectric material in the high-temperature zone.