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| 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
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.
| 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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| Fuente |
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| 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 |
| Agradecimiento |
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| 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) . |