Investigating Raman spectra and density functional theory calculations on SrAl2O4 polymorphs

SrAl2O4 is a long‐lasting material that combines several favorable attributes in comparison with their inorganic luminescent predecessor. In addition, it is an intriguing material combining a structural polymorphism with potential application such as in solar cells, biological labeling and imaging,...

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Bibliographic Details
Published in:Journal of Raman spectroscopy 2019-01, Vol.50 (1), p.91-101
Main Authors: Rojas‐Hernandez, Rocío Estefanía, More, Wilfredo, Rubio‐Marcos, Fernando, Fernandez, José Francisco
Format: Article
Language:English
Subjects:
Data processing
Density functional theory
long‐lasting
molten salt
Photovoltaic cells
Polymorphism
Qualitative analysis
Raman spectra
Raman spectroscopy
Security
Solar cells
SrAl2O4
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Summary:SrAl2O4 is a long‐lasting material that combines several favorable attributes in comparison with their inorganic luminescent predecessor. In addition, it is an intriguing material combining a structural polymorphism with potential application such as in solar cells, biological labeling and imaging, and security encode. Here, we unambiguously determinate the Raman spectra for hexagonal and monoclinic polymorphs. Specifically, the Raman mode assignment of phonon modes obtained experimentally is done for the first time by modeling these structures following the principle calculations within the framework of the density functional theory. Several functionals are evaluated, considering the agreement of the calculated modes with the experimental data. The optimized structure is obtained, first, on the basis of minimizing the total energy of the structure. The calculated vibrational modes show qualitative agreement with the experimental observation. This study offers a new insight to study the relationships between structural and optical behavior in this system, providing tools to design new technological applications. Joining experimental and theoretical work makes possible an in‐depth understanding on hexagonal and monoclinic SrAl2O4 polymorphs. The results shown are in agreement with simulations. Therefore, the coupling between the structure and the optical behavior offers a new insight in this system, providing tools to design new technological applications.
ISSN:0377-0486
1097-4555
DOI:10.1002/jrs.5497