Energy conversion evaluated from structural parameters of BaHfZrO₃: The convolution of theoretical and experimental insights

Full text: The input task of hafnium as a substitution element into barium zirconate cubic lattice was preformed through microwave-assisted hydrothermal method. Regardless of hafnium concentration, all diffraction patterns remain reporting a single cubic phase identified as barium zirconate compound, even that the induced first order Raman active modes were significantly changed. Scanning and transmission electronic microscopy revealed the mesocrystalline nature of self-assembled BHZO nanoparticles under dacaoctahedral shape. The detection and quantification of hafnium amounts was possible via light energy conversion supported by analytical and physical analysis. Their luminescence emission was strong dependent of the temperature and improved as hafnium contends was introduced, producing a specific green-yellow light emission, improving its promissory applications. Furthermore, X ray absorption spectroscopy (XAS) over k and L-edge of zirconium found local symmetry breaks associated with specific ordering degree. The K and LIII -edges is very sensitive to overlapping of 4d 2p orbital regarding the Zr-O bond and/or 5d 2p, regarding Hf-O bound. Besides the EXAFS simulations of Hf LIII -edge indicate that the hafnium contends replaces preferentially zirconium at octahedral sites. For instance, ab initio theoretical approach was used to available the main electronic features of high doped BZO host lattice, via super-cell conduction under DFT methodology. (author)