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Investigating Raman spectra and density functional theory calculations on SrAl 2 O 4 polymorphs
Author(s) -
RojasHernandez Rocío Estefanía,
More Wilfredo,
RubioMarcos Fernando,
Fernandez José Francisco
Publication year - 2019
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.5497
Subject(s) - raman spectroscopy , monoclinic crystal system , density functional theory , phonon , spectral line , molecular physics , materials science , polymorphism (computer science) , molecular vibration , chemical physics , crystallography , crystal structure , chemistry , physics , computational chemistry , condensed matter physics , optics , quantum mechanics , biochemistry , genotype , gene
Abstract SrAl 2 O 4 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.