Trends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of BiFeX3 (X = O, S, Se, and Te)

BiFeO3 is one of the most important perovskite ferroelectric materials. It is known that cation substitution in BiFeO3 can greatly modulate its fundamental physical properties for various applications. However, the role of anion substitution in BiFeO3 is still largely unknown. In this article, using...

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Autores principales:	Heng Jin, Bing Huang
Formato:	article
Lenguaje:	EN
Publicado:	AIP Publishing LLC 2021
Materias:	Physics QC1-999
Acceso en línea:	https://doaj.org/article/f6d7daad4f974b02813071c7e6d34219
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spelling	oai:doaj.org-article:f6d7daad4f974b02813071c7e6d342192021-12-01T18:52:06ZTrends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of BiFeX3 (X = O, S, Se, and Te)2158-322610.1063/5.0070982https://doaj.org/article/f6d7daad4f974b02813071c7e6d342192021-11-01T00:00:00Zhttp://dx.doi.org/10.1063/5.0070982https://doaj.org/toc/2158-3226BiFeO3 is one of the most important perovskite ferroelectric materials. It is known that cation substitution in BiFeO3 can greatly modulate its fundamental physical properties for various applications. However, the role of anion substitution in BiFeO3 is still largely unknown. In this article, using first-principles calculations, we have systematically investigated the trends of electronic, ferroelectric, and optoelectronic properties of BiFeX3 as a function of complete anion evolution. Interestingly, the calculated bandgaps of BiFeX3, in the favorable G-type antiferromagnetic configuration, decrease from 3.32 eV (X = O) to 1.27 eV (X = S) to 0.75 eV (X = Se) and to 0.27 eV (X = Te) due to the enhanced Fe d and X p orbital hybridization at the bottom of the conduction band of BiFeX3, providing an insight to explore narrow bandgap ferroelectrics. Meanwhile, it is found that the value of spontaneous polarization of BiFeX3 decreases along with the increase in dipole moment from X = O to X = Te. In addition, the ferroelectric reversal barrier of BiFeX3 increases from X = O to X = Te, indicating that an increased external field is required to flip the opposite ferroelectric phases. The role of covalency of Bi–X bonds is revealed in the formation of spontaneous polarization. Furthermore, in the visible-light energy range, the increased absorption coefficient has been observed for larger anions and significant optical anisotropy has been found in different energy ranges for different BiFeX3 systems. Our work provides a fundamental understanding on the electronic, ferroelectric, and optoelectronic properties of complete anion substitution in BiFeO3.Heng JinBing HuangAIP Publishing LLCarticlePhysicsQC1-999ENAIP Advances, Vol 11, Iss 11, Pp 115108-115108-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Physics QC1-999
spellingShingle	Physics QC1-999 Heng Jin Bing Huang Trends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of BiFeX3 (X = O, S, Se, and Te)
description	BiFeO3 is one of the most important perovskite ferroelectric materials. It is known that cation substitution in BiFeO3 can greatly modulate its fundamental physical properties for various applications. However, the role of anion substitution in BiFeO3 is still largely unknown. In this article, using first-principles calculations, we have systematically investigated the trends of electronic, ferroelectric, and optoelectronic properties of BiFeX3 as a function of complete anion evolution. Interestingly, the calculated bandgaps of BiFeX3, in the favorable G-type antiferromagnetic configuration, decrease from 3.32 eV (X = O) to 1.27 eV (X = S) to 0.75 eV (X = Se) and to 0.27 eV (X = Te) due to the enhanced Fe d and X p orbital hybridization at the bottom of the conduction band of BiFeX3, providing an insight to explore narrow bandgap ferroelectrics. Meanwhile, it is found that the value of spontaneous polarization of BiFeX3 decreases along with the increase in dipole moment from X = O to X = Te. In addition, the ferroelectric reversal barrier of BiFeX3 increases from X = O to X = Te, indicating that an increased external field is required to flip the opposite ferroelectric phases. The role of covalency of Bi–X bonds is revealed in the formation of spontaneous polarization. Furthermore, in the visible-light energy range, the increased absorption coefficient has been observed for larger anions and significant optical anisotropy has been found in different energy ranges for different BiFeX3 systems. Our work provides a fundamental understanding on the electronic, ferroelectric, and optoelectronic properties of complete anion substitution in BiFeO3.
format	article
author	Heng Jin Bing Huang
author_facet	Heng Jin Bing Huang
author_sort	Heng Jin
title	Trends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of BiFeX3 (X = O, S, Se, and Te)
title_short	Trends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of BiFeX3 (X = O, S, Se, and Te)
title_full	Trends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of BiFeX3 (X = O, S, Se, and Te)
title_fullStr	Trends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of BiFeX3 (X = O, S, Se, and Te)
title_full_unstemmed	Trends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of BiFeX3 (X = O, S, Se, and Te)
title_sort	trends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of bifex3 (x = o, s, se, and te)
publisher	AIP Publishing LLC
publishDate	2021
url	https://doaj.org/article/f6d7daad4f974b02813071c7e6d34219
work_keys_str_mv	AT hengjin trendsofcompleteanionsubstitutiononelectronicferroelectricandoptoelectronicpropertiesofbifex3xosseandte AT binghuang trendsofcompleteanionsubstitutiononelectronicferroelectricandoptoelectronicpropertiesofbifex3xosseandte
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Trends of complete anion substitution on electronic, ferroelectric, and optoelectronic properties of BiFeX3 (X = O, S, Se, and Te)

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