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 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.