Ab initio calculations and measurements of thermoelectric properties of V2O5 films

Yu Chumakov; S. Y. Xiong; J. R. Santos; I. Ferreira; K. Termentzidis; A. Pokropivny; P. Cortona; S. Volz

doi:10.1007/s11664-012-2329-6

Ab initio calculations and measurements of thermoelectric properties of V₂O₅ films

Yu Chumakov, S. Y. Xiong, J. R. Santos, I. Ferreira, K. Termentzidis, A. Pokropivny, P. Cortona, S. Volz

Research output: Contribution to journal › Article

10 Citations (Scopus)

Abstract

Density functional theory and the Boltzmann transport equation were used to calculate the thermoelectric transport coefficients for bulk V ₂O₅ and MV₂O₅ (M = Cr, Ti, Na, Li). The structural relaxation for the given compounds based on the ABINIT code was observed. The temperature dependences of the Seebeck coefficients as well as electrical and thermal electrical conductivities of all relaxed structures displayed anisotropic behavior. Electrooptical measurements of thermoelectric properties were carried out on V₂O₅ thin films obtained by thermal evaporation with different post-annealing treatments. A Seebeck coefficient of -148 μV/K at T = 300 K was obtained in the in-plane direction for V₂O₅ thin films with thickness less than 100 nm.

Original language	English
Pages (from-to)	1597-1603
Number of pages	7
Journal	Journal of electronic materials
Volume	42
Issue number	7
DOIs	https://doi.org/10.1007/s11664-012-2329-6
Publication status	Published - 1 Jul 2013

Keywords

Boltzmann transport equation
density functional theory
thermoelectric properties
VO thin films

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10.1007/s11664-012-2329-6

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title = "Ab initio calculations and measurements of thermoelectric properties of V2O5 films",

abstract = "Density functional theory and the Boltzmann transport equation were used to calculate the thermoelectric transport coefficients for bulk V 2O5 and MV2O5 (M = Cr, Ti, Na, Li). The structural relaxation for the given compounds based on the ABINIT code was observed. The temperature dependences of the Seebeck coefficients as well as electrical and thermal electrical conductivities of all relaxed structures displayed anisotropic behavior. Electrooptical measurements of thermoelectric properties were carried out on V2O5 thin films obtained by thermal evaporation with different post-annealing treatments. A Seebeck coefficient of -148 μV/K at T = 300 K was obtained in the in-plane direction for V2O5 thin films with thickness less than 100 nm.",

keywords = "Boltzmann transport equation, density functional theory, thermoelectric properties, VO thin films",

author = "Yu Chumakov and Xiong, {S. Y.} and Santos, {J. R.} and I. Ferreira and K. Termentzidis and A. Pokropivny and P. Cortona and S. Volz",

note = "J.R. Santos and Isabel Ferreira would like to acknowledge the financial support by FCT-MEC through the Strategic PEst-C/CTM/LA0025/2011 and the NANOTEG-ENIAC/002/2010 projects.",

year = "2013",

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doi = "10.1007/s11664-012-2329-6",

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T1 - Ab initio calculations and measurements of thermoelectric properties of V2O5 films

AU - Chumakov, Yu

AU - Xiong, S. Y.

AU - Santos, J. R.

AU - Ferreira, I.

AU - Termentzidis, K.

AU - Pokropivny, A.

AU - Cortona, P.

AU - Volz, S.

N1 - J.R. Santos and Isabel Ferreira would like to acknowledge the financial support by FCT-MEC through the Strategic PEst-C/CTM/LA0025/2011 and the NANOTEG-ENIAC/002/2010 projects.

PY - 2013/7/1

Y1 - 2013/7/1

N2 - Density functional theory and the Boltzmann transport equation were used to calculate the thermoelectric transport coefficients for bulk V 2O5 and MV2O5 (M = Cr, Ti, Na, Li). The structural relaxation for the given compounds based on the ABINIT code was observed. The temperature dependences of the Seebeck coefficients as well as electrical and thermal electrical conductivities of all relaxed structures displayed anisotropic behavior. Electrooptical measurements of thermoelectric properties were carried out on V2O5 thin films obtained by thermal evaporation with different post-annealing treatments. A Seebeck coefficient of -148 μV/K at T = 300 K was obtained in the in-plane direction for V2O5 thin films with thickness less than 100 nm.

AB - Density functional theory and the Boltzmann transport equation were used to calculate the thermoelectric transport coefficients for bulk V 2O5 and MV2O5 (M = Cr, Ti, Na, Li). The structural relaxation for the given compounds based on the ABINIT code was observed. The temperature dependences of the Seebeck coefficients as well as electrical and thermal electrical conductivities of all relaxed structures displayed anisotropic behavior. Electrooptical measurements of thermoelectric properties were carried out on V2O5 thin films obtained by thermal evaporation with different post-annealing treatments. A Seebeck coefficient of -148 μV/K at T = 300 K was obtained in the in-plane direction for V2O5 thin films with thickness less than 100 nm.

KW - Boltzmann transport equation

KW - density functional theory

KW - thermoelectric properties

KW - VO thin films

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JO - Journal of electronic materials

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