RT info:eu-repo/semantics/article
T1 Effect of substitutional metallic impurities on the optical absorption properties of TiO2
A1 Cisternas, Eduardo
A1 Aguilera del Toro, Rodrigo Humberto
A1 Aguilera Granja, Juan Faustino
A1 Vogel, Eugenio E.
K1 DFT calculations
K1 Funcionales
K1 Materials - Optical properties
K1 Materiales - Propiedades ópticas
K1 Electronic materials
K1 Nanomaterial
K1 Condensed Matter Physics
K1 Física de la materia condensada
K1 Materials science
K1 Ciencia de los materiales
K1 22 Física
AB (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)AxO2, 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.
PB MDPI
SN 2079-4991
YR 2024
FD 2024
LK https://uvadoc.uva.es/handle/10324/70217
UL https://uvadoc.uva.es/handle/10324/70217
LA eng
NO Nanomaterials, 2024, Vol. 14, Nº. 14, 1224
NO Producción Científica
DS UVaDOC
RD 20-oct-2024