Highly Polarizable Semiconductors and Universal Origin of Ferroelectricity in Materials with a Litharge-Type Structural Unit
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| Format: | Preprint |
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2024
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| _version_ | 1866917152694468608 |
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| author | Zhu, Ziye Hu, Jiaming Yuan, Yubo Wang, Hua Lin, Xiao Li, Wenbin |
| author_facet | Zhu, Ziye Hu, Jiaming Yuan, Yubo Wang, Hua Lin, Xiao Li, Wenbin |
| contents | We discover that a large family of [Pb$_2$F$_2$]- and [Bi$_2$O$_2$]-based mixed-anion materials with a litharge-type structural unit are highly polarizable layered semiconductors on the edge of ferroelectricity. First-principles calculations demonstrate that in this family of materials, compounds as diverse as PbFBr, BiOCl, BiCuOSe, Bi$_2$OS$_2$, and Bi$_5$O$_4$S$_3$Cl exhibit static dielectric constants an order of magnitude higher than typical semiconductors. Additionally, they undergo a ferroelectric transition when subjected to a few percent of tensile strain. The ferroelectric transitions of these materials are found to have a universal origin in the strong cross-bandgap hybridization of the cation $p$ orbitals, enabled by the cation 6s$^2$ lone-pair electrons and the litharge-type structure of the [Pb$_2$F$_2$] and [Bi$_2$O$_2$] layers, as demonstrated by the strain-induced ferroelectric transition in the archetypal litharge $α$-PbO. These results establish materials with a litharge-type structural unit as a large and versatile family of highly polarizable layered semiconductors in proximity to ferroelectricity, offering vast opportunities for multifunctional materials design. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2412_11577 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Highly Polarizable Semiconductors and Universal Origin of Ferroelectricity in Materials with a Litharge-Type Structural Unit Zhu, Ziye Hu, Jiaming Yuan, Yubo Wang, Hua Lin, Xiao Li, Wenbin Materials Science We discover that a large family of [Pb$_2$F$_2$]- and [Bi$_2$O$_2$]-based mixed-anion materials with a litharge-type structural unit are highly polarizable layered semiconductors on the edge of ferroelectricity. First-principles calculations demonstrate that in this family of materials, compounds as diverse as PbFBr, BiOCl, BiCuOSe, Bi$_2$OS$_2$, and Bi$_5$O$_4$S$_3$Cl exhibit static dielectric constants an order of magnitude higher than typical semiconductors. Additionally, they undergo a ferroelectric transition when subjected to a few percent of tensile strain. The ferroelectric transitions of these materials are found to have a universal origin in the strong cross-bandgap hybridization of the cation $p$ orbitals, enabled by the cation 6s$^2$ lone-pair electrons and the litharge-type structure of the [Pb$_2$F$_2$] and [Bi$_2$O$_2$] layers, as demonstrated by the strain-induced ferroelectric transition in the archetypal litharge $α$-PbO. These results establish materials with a litharge-type structural unit as a large and versatile family of highly polarizable layered semiconductors in proximity to ferroelectricity, offering vast opportunities for multifunctional materials design. |
| title | Highly Polarizable Semiconductors and Universal Origin of Ferroelectricity in Materials with a Litharge-Type Structural Unit |
| topic | Materials Science |
| url | https://arxiv.org/abs/2412.11577 |