Synthesis, characterization, and structure computational calculations of the oxycalcogenide LaCuOSe for thermoelectric applications

The synthesis of the LaCuOSe compound was carried ou via solid-state reaction. The synthesized samples were analyzed by xray diffraction, scanning electron microscopy, and RAMAN spectroscopy. The LaCuOSe compound shows the existence of traces of the La2Cu (SeO3) 4 phase. Computational calculations w...

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Bibliographic Details
Main Authors: Melchor-Robles, J.A., Diaz-Rodriguez, T.G., Martinez-Reyes, Jacobo, Maldonado-Alvarez, A., De La Luz Olvera-Amador, Maria
Format: Conference Proceeding
Language:English
Subjects:
Diffraction
Discrete Fourier transforms
LaCOSe
Metals
oxycalcogenides
p-type semiconductors
Photonic band gap
Raman scattering
Scanning electron microscopy
thermoelectric materials
Vibrations
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Summary:The synthesis of the LaCuOSe compound was carried ou via solid-state reaction. The synthesized samples were analyzed by xray diffraction, scanning electron microscopy, and RAMAN spectroscopy. The LaCuOSe compound shows the existence of traces of the La2Cu (SeO3) 4 phase. Computational calculations were performed to determine the electronic structure and estimate the band gap energy using the Density Functional Theory, DFT, using the screened hybrid functional HSE06.
ISSN:2642-3766
DOI:10.1109/CCE53527.2021.9633074