Estimating the Influence of Temperature on the Properties of Some Semiconductors Using the Debye and Boltzmann Models
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Date
2024-06-19
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Université Mohamed Boudiaf - M’Sila
Abstract
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.