Estimating The Influence Of Temperature On The Properties Of Some Semiconductors Using The Debye And Boltzmann Models

Résumé: In our work, we conducted a theoretical study to calculate the structural, electronic, thermodynamic, and thermoelectric properties of the SrSnO3 compound using the fullpotential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). To calculate the exchange-correlation potential, we used the generalized gradient approximation (GGA) to study the properties of the compounds. In calculating the structural properties, we determined the lattice constant and the bulk modulus. To understand the electronic behavior of both compounds, we analyzed the electronic band structure and the density of states (DOS), both total and partial. In calculating the thermodynamic properties, we focused on determining certain thermal quantities using the quasi-harmonic Debye model, which allowed us to study the effect of temperature and pressure on quantities such as heat capacities Cv, thermal expansion coefficient α, and entropy. Finally, we calculated the thermoelectric properties such as the Seebeck coefficient, electronic electrical conductivity, and electronic thermal conductivity.

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