The electronic properties of SrTiO3-δ with oxygen vacancies or substitutions

Abstract The electronic properties, including bandgap and conductivity, are critical for nearly all applications of multifunctional perovskite oxide ferroelectrics. Here we analysed possibility to induce semiconductor behaviour in these materials, which are basically insulators, by replacement of se...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	L. L. Rusevich, M. Tyunina, E. A. Kotomin, N. Nepomniashchaia, A. Dejneka
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/e3069c0ad52147cf84d6c9721f2f34e2
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:e3069c0ad52147cf84d6c9721f2f34e2
record_format	dspace
spelling	oai:doaj.org-article:e3069c0ad52147cf84d6c9721f2f34e22021-12-05T12:14:38ZThe electronic properties of SrTiO3-δ with oxygen vacancies or substitutions10.1038/s41598-021-02751-92045-2322https://doaj.org/article/e3069c0ad52147cf84d6c9721f2f34e22021-12-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-02751-9https://doaj.org/toc/2045-2322Abstract The electronic properties, including bandgap and conductivity, are critical for nearly all applications of multifunctional perovskite oxide ferroelectrics. Here we analysed possibility to induce semiconductor behaviour in these materials, which are basically insulators, by replacement of several percent of oxygen atoms with nitrogen, hydrogen, or vacancies. We explored this approach for one of the best studied members of the large family of ABO 3 perovskite ferroelectrics — strontium titanate (SrTiO3). The atomic and electronic structure of defects were theoretically investigated using the large-scale first-principles calculations for both bulk crystal and thin films. The results of calculations were experimentally verified by studies of the optical properties at photon energies from 25 meV to 8.8 eV for in-situ prepared thin films. It was demonstrated that substitutions and vacancies prefer locations at surfaces or phase boundaries over those inside crystallites. At the same time, local states in the bandgap can be produced by vacancies located both inside the crystals and at the surface, but by nitrogen substitution only inside crystals. Wide-bandgap insulator phases were evidenced for all defects. Compared to pure SrTiO3 films, bandgap widening due to defects was theoretically predicted and experimentally detected.L. L. RusevichM. TyuninaE. A. KotominN. NepomniashchaiaA. DejnekaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-8 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q L. L. Rusevich M. Tyunina E. A. Kotomin N. Nepomniashchaia A. Dejneka The electronic properties of SrTiO3-δ with oxygen vacancies or substitutions
description	Abstract The electronic properties, including bandgap and conductivity, are critical for nearly all applications of multifunctional perovskite oxide ferroelectrics. Here we analysed possibility to induce semiconductor behaviour in these materials, which are basically insulators, by replacement of several percent of oxygen atoms with nitrogen, hydrogen, or vacancies. We explored this approach for one of the best studied members of the large family of ABO 3 perovskite ferroelectrics — strontium titanate (SrTiO3). The atomic and electronic structure of defects were theoretically investigated using the large-scale first-principles calculations for both bulk crystal and thin films. The results of calculations were experimentally verified by studies of the optical properties at photon energies from 25 meV to 8.8 eV for in-situ prepared thin films. It was demonstrated that substitutions and vacancies prefer locations at surfaces or phase boundaries over those inside crystallites. At the same time, local states in the bandgap can be produced by vacancies located both inside the crystals and at the surface, but by nitrogen substitution only inside crystals. Wide-bandgap insulator phases were evidenced for all defects. Compared to pure SrTiO3 films, bandgap widening due to defects was theoretically predicted and experimentally detected.
format	article
author	L. L. Rusevich M. Tyunina E. A. Kotomin N. Nepomniashchaia A. Dejneka
author_facet	L. L. Rusevich M. Tyunina E. A. Kotomin N. Nepomniashchaia A. Dejneka
author_sort	L. L. Rusevich
title	The electronic properties of SrTiO3-δ with oxygen vacancies or substitutions
title_short	The electronic properties of SrTiO3-δ with oxygen vacancies or substitutions
title_full	The electronic properties of SrTiO3-δ with oxygen vacancies or substitutions
title_fullStr	The electronic properties of SrTiO3-δ with oxygen vacancies or substitutions
title_full_unstemmed	The electronic properties of SrTiO3-δ with oxygen vacancies or substitutions
title_sort	electronic properties of srtio3-δ with oxygen vacancies or substitutions
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/e3069c0ad52147cf84d6c9721f2f34e2
work_keys_str_mv	AT llrusevich theelectronicpropertiesofsrtio3dwithoxygenvacanciesorsubstitutions AT mtyunina theelectronicpropertiesofsrtio3dwithoxygenvacanciesorsubstitutions AT eakotomin theelectronicpropertiesofsrtio3dwithoxygenvacanciesorsubstitutions AT nnepomniashchaia theelectronicpropertiesofsrtio3dwithoxygenvacanciesorsubstitutions AT adejneka theelectronicpropertiesofsrtio3dwithoxygenvacanciesorsubstitutions AT llrusevich electronicpropertiesofsrtio3dwithoxygenvacanciesorsubstitutions AT mtyunina electronicpropertiesofsrtio3dwithoxygenvacanciesorsubstitutions AT eakotomin electronicpropertiesofsrtio3dwithoxygenvacanciesorsubstitutions AT nnepomniashchaia electronicpropertiesofsrtio3dwithoxygenvacanciesorsubstitutions AT adejneka electronicpropertiesofsrtio3dwithoxygenvacanciesorsubstitutions
_version_	1718372166068600832

The electronic properties of SrTiO3-δ with oxygen vacancies or substitutions

Ejemplares similares