Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3

Abstract Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO3. Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties...

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Autores principales:	Syed Muhammad Alay-e-Abbas, Safdar Nazir, Stefaan Cottenier, Ali Shaukat
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/3ee83701eed64c86b3dd648e8d114839
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spelling	oai:doaj.org-article:3ee83701eed64c86b3dd648e8d1148392021-12-02T15:05:50ZEvaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO310.1038/s41598-017-08189-22045-2322https://doaj.org/article/3ee83701eed64c86b3dd648e8d1148392017-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-08189-2https://doaj.org/toc/2045-2322Abstract Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO3. Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties of CaZrO3 upon the introduction of vacancy defects. We explore the chemical stability and defect formation energies of charge-neutral as well as of charged intrinsic vacancies under various synthesis conditions and also present full and partial Schottky reaction energies. The calculated electronic properties indicate that hole-doped state can be achieved in charge neutral Ca vacancy containing CaZrO3 under oxidation condition, while reduction condition allows to control the electrical conductivity of CaZrO3 depending on the charge state and concentration of oxygen vacancies. The clustering of neutral oxygen vacancies in CaZrO3 is examined as well. This provides useful information for tailoring the electronic properties of this material. We show that intentional incorporation of various forms of intrinsic vacancy defects in CaZrO3 allows to considerably modify its electronic properties, making this material suitable for a wide range of applications.Syed Muhammad Alay-e-AbbasSafdar NazirStefaan CottenierAli ShaukatNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-15 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Syed Muhammad Alay-e-Abbas Safdar Nazir Stefaan Cottenier Ali Shaukat Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3
description	Abstract Using first-principles total energy calculations we have evaluated the thermodynamics and the electronic properties of intrinsic vacancy defects in orthorhombic CaZrO3. Charge density calculations and the atoms-in-molecules concept are used to elucidate the changes in electronic properties of CaZrO3 upon the introduction of vacancy defects. We explore the chemical stability and defect formation energies of charge-neutral as well as of charged intrinsic vacancies under various synthesis conditions and also present full and partial Schottky reaction energies. The calculated electronic properties indicate that hole-doped state can be achieved in charge neutral Ca vacancy containing CaZrO3 under oxidation condition, while reduction condition allows to control the electrical conductivity of CaZrO3 depending on the charge state and concentration of oxygen vacancies. The clustering of neutral oxygen vacancies in CaZrO3 is examined as well. This provides useful information for tailoring the electronic properties of this material. We show that intentional incorporation of various forms of intrinsic vacancy defects in CaZrO3 allows to considerably modify its electronic properties, making this material suitable for a wide range of applications.
format	article
author	Syed Muhammad Alay-e-Abbas Safdar Nazir Stefaan Cottenier Ali Shaukat
author_facet	Syed Muhammad Alay-e-Abbas Safdar Nazir Stefaan Cottenier Ali Shaukat
author_sort	Syed Muhammad Alay-e-Abbas
title	Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3
title_short	Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3
title_full	Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3
title_fullStr	Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3
title_full_unstemmed	Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3
title_sort	evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in cazro3
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/3ee83701eed64c86b3dd648e8d114839
work_keys_str_mv	AT syedmuhammadalayeabbas evaluationofthermodynamicsformationenergeticsandelectronicpropertiesofvacancydefectsincazro3 AT safdarnazir evaluationofthermodynamicsformationenergeticsandelectronicpropertiesofvacancydefectsincazro3 AT stefaancottenier evaluationofthermodynamicsformationenergeticsandelectronicpropertiesofvacancydefectsincazro3 AT alishaukat evaluationofthermodynamicsformationenergeticsandelectronicpropertiesofvacancydefectsincazro3
_version_	1718388698317324288

Evaluation of thermodynamics, formation energetics and electronic properties of vacancy defects in CaZrO3

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