Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling

Demie Kepaptsoglou; Jakub Baran; Feridoon Azough; Dursun Ekren; Deepanshu Srivastava; Marco Molinari; Stephen  Parker; Quentin Ramasse; Robert Freer

doi:10.1021/acs.inorgchem.7b01584

Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling

Demie Kepaptsoglou, Jakub Baran, Feridoon Azough, Dursun Ekren, Deepanshu Srivastava, Marco Molinari, Stephen Parker, Quentin Ramasse, Robert Freer

Materials Engineering

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Abstract

A combination of experimental and computational techniques has been employed to explore the crystal structure and thermoelectric properties of the A-site-deficient La1/3NbO3. Ab initio simulations predict that the system’s thermoelectric properties change as a function of the electron doping concentration, which atomic-scale characterization suggests can be achieved by modifying the local structure. This offers a pathway to nanostructuring, into a promising and efficient thermoelectric material.

Original language	English
Journal	Inorganic Chemistry
Early online date	19 Dec 2017
DOIs	https://doi.org/10.1021/acs.inorgchem.7b01584
Publication status	Published - 2017

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title = "Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling",

abstract = "A combination of experimental and computational techniques has been employed to explore the crystal structure and thermoelectric properties of the A-site-deficient La1/3NbO3. Ab initio simulations predict that the system{\textquoteright}s thermoelectric properties change as a function of the electron doping concentration, which atomic-scale characterization suggests can be achieved by modifying the local structure. This offers a pathway to nanostructuring, into a promising and efficient thermoelectric material.",

author = "Demie Kepaptsoglou and Jakub Baran and Feridoon Azough and Dursun Ekren and Deepanshu Srivastava and Marco Molinari and Stephen Parker and Quentin Ramasse and Robert Freer",

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T1 - Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling

AU - Kepaptsoglou, Demie

AU - Baran, Jakub

AU - Azough, Feridoon

AU - Ekren, Dursun

AU - Srivastava, Deepanshu

AU - Molinari, Marco

AU - Parker, Stephen

AU - Ramasse, Quentin

AU - Freer, Robert

PY - 2017

Y1 - 2017

N2 - A combination of experimental and computational techniques has been employed to explore the crystal structure and thermoelectric properties of the A-site-deficient La1/3NbO3. Ab initio simulations predict that the system’s thermoelectric properties change as a function of the electron doping concentration, which atomic-scale characterization suggests can be achieved by modifying the local structure. This offers a pathway to nanostructuring, into a promising and efficient thermoelectric material.

AB - A combination of experimental and computational techniques has been employed to explore the crystal structure and thermoelectric properties of the A-site-deficient La1/3NbO3. Ab initio simulations predict that the system’s thermoelectric properties change as a function of the electron doping concentration, which atomic-scale characterization suggests can be achieved by modifying the local structure. This offers a pathway to nanostructuring, into a promising and efficient thermoelectric material.

U2 - 10.1021/acs.inorgchem.7b01584

DO - 10.1021/acs.inorgchem.7b01584

M3 - Article

SN - 0020-1669

JO - Inorganic Chemistry

JF - Inorganic Chemistry

ER -

Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling

Abstract

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