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Intrinsic inverse band gap versus polarization relation in ferroelectric materials
Indexado
WoS WOS:001464979800005
Scopus SCOPUS_ID:86000359973
DOI 10.1103/PHYSREVMATERIALS.9.034403
Año 2025
Tipo artículo de investigación

Citas Totales

Autores Afiliación Chile

Instituciones Chile

% Participación
Internacional

Autores
Afiliación Extranjera

Instituciones
Extranjeras


Abstract



Ferroelectric materials have promising applications in solar-energy conversion and electro-optic devices. The internal gradient fields produced by the macroscopic polarization may improve electronic and transport semiconducting properties. However, ferroelectrics tend to display relatively large band gaps and hence low solar-energy conversion efficiencies. In this work, we explore materials with an intrinsic inverse relation between band gap and polarization in a single ferroelectric phase. Ferroelectrics with an inverse band gap versus polarization relation are characterized by low density of states contribution at the conduction states and negligible orbital hybridization at the valence states. We use high-throughput and first principles methods to find 15 ferroelectric materials with an inverse band gap versus polarization relation in the Materials Project database. Our work provides a new pathway to design small-band gap large-polarization ferroelectrics, by simultaneously tailoring the band gap and polarization of ferroelectrics with an inverse relation through an external tuning parameter.

Revista



Revista ISSN
Physical Review Materials 2475-9953

Métricas Externas



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Disciplinas de Investigación



WOS
Materials Science, Multidisciplinary
Scopus
Sin Disciplinas
SciELO
Sin Disciplinas

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Publicaciones WoS (Ediciones: ISSHP, ISTP, AHCI, SSCI, SCI), Scopus, SciELO Chile.

Colaboración Institucional



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Autores - Afiliación



Ord. Autor Género Institución - País
1 Forero-Correa, Nicolás - Universidad Nacional Andrés Bello - Chile
Universidad de La Frontera - Chile
2 Varas-Salinas, Nicolas - Universidad Nacional Andrés Bello - Chile
Universidad Técnica Federico Santa María - Chile
3 Castillo, Tomás M. - Universidad Nacional Andrés Bello - Chile
Pontificia Universidad Católica de Chile - Chile
4 Reyes-Lillo, Sebastian E. - Universidad Nacional Andrés Bello - Chile

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Financiamiento



Fuente
Ministry of Education of the People's Republic of China
Ministry of Education of Chile
National Laboratory for High Performance Computing Chile
ANID Fondecyt
ANID Fondecyt Regular

Muestra la fuente de financiamiento declarada en la publicación.

Agradecimientos



Agradecimiento
This work was supported by ANID FONDECYT Regular Grant No. 1220986. N.F.-C. acknowledges partial financial support from the project InTec, Code \u201CFRO2395\u201D, from the Ministry of Education of Chile. Powered@NLHPC. This research was supported by the supercomputing infrastructure of the National Laboratory for High Performance Computing Chile (CCSS210001).
This work was supported by ANID FONDECYT Regular Grant No. 1220986. N.F.-C. acknowledges partial financial support from the project InTec, Code \u201CFRO2395\u201D, from the Ministry of Education of Chile. Powered@NLHPC. This research was supported by the supercomputing infrastructure of the National Laboratory for High Performance Computing Chile (CCSS210001).
This work was supported by ANID FONDECYT Regular Grant No. 1220986. N.F.-C. acknowledges partial financial support from the project InTec, Code "FRO2395", from the Ministry of Education of Chile. Powered@NLHPC. This research was supported by the supercomputing infrastructure of the National Laboratory for High Performance Computing Chile (CCSS210001) .

Muestra la fuente de financiamiento declarada en la publicación.