Abstract
The density functional theory and the Boltzmann transport equation were used to calculate the thermoelectric transport coefficients for bulk V2O5. We performed the structural relaxation for the given compound based on the ABINIT code. The temperature dependence of the Seebeck coefficient as well as of the electrical and thermal electron conductivities of the X-ray and relaxed structures displays an anisotropic behavior while the corresponding traces for both structures present similar values. The simulation results are compared with the electro-optical measurement of the thermoelectric properties of V2O5 thin films obtained by thermal evaporation with different post annealing treatments. A Seebeck coefficient of −218μV/K at T=573K was obtained in the in-plane direction for thin films with thickness less than 100nm.
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