Título:
Computational study of carbon-doped TiO2(B) nanomaterials for improved dye-sensitized solar cells
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Autor:
Heffner, Herman
Marchetti, Jorge M.
Faccio, Ricardo
López-Corral, Ignacio
Marchetti, Jorge M.
Faccio, Ricardo
López-Corral, Ignacio
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Tipo de documento:
Artículo
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Palabras clave:
Adsorción
Dióxido de titanio
Carbono
Teoría del funcional de la densidad
DFT
Dióxido de titanio
Carbono
Teoría del funcional de la densidad
DFT
Descriptores:
Año de publicación:
2026
Contenido:
Resumen:
Surface doping has emerged as a promising approach to enhance the reactivity and optoelectronic
properties of titanium dioxide (TiO2) and other inorganic oxide semiconductors. This strategy has
significant potential to improve the efficiency and long-term stability of dye-sensitized solar cells
(DSSCs). The present study employs density functional theory (DFT) calculations to investigate,
for the first time, the adsorption behavior of the organometallic N719 dye on pristine and carbondoped
ultrathin TiO2(B) films. Initially, the interaction between the N719 dye and the pristine TiO2(B)
(100) surface is examined, considering various molecular orientations and anchoring configurations.
The adsorption energies and the resultant changes in the semiconductor’s electronic structure are
determined. Subsequently, the impact of carbon doping on the preferential adsorption configurations
is analyzed. The results reveal that the adsorption of the N719 dye is energetically favorable on
both the pristine and C-doped TiO2(B) (100) surfaces. Notably, all adsorption-related properties are
significantly enhanced after carbon doping, with the adsorption energy increasing by up to 300%
compared to the undoped surface. This substantial increase in adsorption performance is critical for
achieving highly efficient and long-lasting DSSCs.
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EN:
Scientific Reports, v. 16, n°1, 2026. -- e8180
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Citación:
Heffner, H, Marchetti, J, Faccio, R y otro. "Computational study of carbon-doped TiO2(B) nanomaterials for improved dye-sensitized solar cells". Scientific Reports [en línea] v. 16, n°1, 2026. -- e8180. 11 p.
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https://hdl.handle.net/20.500.12008/55702
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Licencia Creative Commons Atribución (CC - By 4.0)
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| Ficheros | Descripción | Tamaño | Formato | ||
|---|---|---|---|---|---|
| Texto completo.pdf | — | 2.44 MB | Adobe PDF |