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Effect of Substitutional Metallic Impurities on the Optical Absorption Properties of TiO2
Indexado
WoS WOS:001278388500001
Scopus SCOPUS_ID:85199902222
DOI 10.3390/NANO14141224
Año 2024
Tipo artículo de investigación

Citas Totales

Autores Afiliación Chile

Instituciones Chile

% Participación
Internacional

Autores
Afiliación Extranjera

Instituciones
Extranjeras


Abstract



(TiO2) is both a natural and artificial compound that is transparent under visible and near-infrared light. However, it could be prepared with other metals, substituting for Ti, thus changing its properties. In this article, we present density functional theory calculations for Ti((1-x))A(x)O(2), where A stands for any of the eight following neutral substitutional impurities, Fe, Ni, Co, Pd, Pt, Cu, Ag and Au, based on the rutile structure of pristine TiO2. We use a fully unconstrained version of the density functional method with generalized gradient approximation plus the U exchange and correlation, as implemented in the Quantum Espresso free distribution. Within the limitations of a finite-size cell approximation, we report the band structure, energy gaps and absorption spectrum for all these cases. Rather than stressing precise values, we report on two general features: the location of the impurity levels and the general trends of the optical properties in the eight different systems. Our results show that all these substitutional atoms lead to the presence of electronic levels within the pristine gap, and that all of them produce absorptions in the visible and near-infrared ranges of electromagnetic radiation. Such results make these systems interesting for the fabrication of solar cells. Considering the variety of results, Ni and Ag are apparently the most promising substitutional impurities with which to achieve better performance in capturing the solar radiation on the planet's surface.

Revista



Revista ISSN
Nanomaterials 2079-4991

Métricas Externas



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Disciplinas de Investigación



WOS
Materials Science, Multidisciplinary
Nanoscience & Nanotechnology
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 CISTERNAS-JARA, EDUARDO ENRIQUE Hombre Universidad de La Frontera - Chile
2 Aguilera-del-Toro, Rodrigo - UNIV VALLADOLID - España
Universidad de Valladolid - España
3 Aguilera-Granja, F. Hombre UNIV AUTONOMA SAN LUIS POTOSI - México
Donostia Int Phys Ctr DIPC - España
Donostia International Physics Center - España
Universidad Autonoma de San Luis Potosi - México
4 VOGEL-MATAMALA, EUGENIO EMILIO Hombre Universidad de La Frontera - Chile
Universidad Central de Chile - Chile
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia - Chile

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Financiamiento



Fuente
FONDECYT
CEDENNA
Fondo Nacional de Desarrollo Científico y Tecnológico
DIUFRO project
Centro para el Desarrollo de la Nanociencia y la Nanotecnologia
Freiwillige Akademische Gesellschaft
Conahcyt
CONAHCYT national laboratories
IPICYT Supercomputing National Center

Muestra la fuente de financiamiento declarada en la publicación.

Agradecimientos



Agradecimiento
E.C. thanks DIUFRO Project DI23-0026. Powered@NLHPC. This research was partially supported by the supercomputing infrastructure of NLHPC (ECM-02). One of us, FAG, gratefully acknowledges the computing time granted by the IPICYT Supercomputing National Center, a member of the CONAHCYT national laboratories, under project TKII-E-0424-I-090424-20/PR-22. Chileansources Fondecyt (1230055) and CEDENNA (AFB220001) are also acknowledged for partial support.
E.C. thanks DIUFRO Project DI23-0026. Powered@NLHPC. This research was partially supported by the supercomputing infrastructure of NLHPC (ECM-02). One of us, FAG, gratefully acknowledges the computing time granted by the IPICYT Supercomputing National Center, a member of the CONAHCYT national laboratories, under project TKII-E-0424-I-090424-20/PR-22. Chilean sources Fondecyt (1230055) and CEDENNA (AFB220001) are also acknowledged for partial support.

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