Density Functional Theory Unveils the Secrets of SiAuF and SiCuF: Exploring Their Striking Structural, Electronic, Elastic, and Optical Properties.

In the quest for advanced materials with diverse applications in optoelectronics and energy storage, we delve into the fascinating world of halide perovskites, focusing on SiAuF and SiCuF. Employing density functional theory (DFT) as our guiding light, we conduct a comprehensive comparative study of these two compounds, unearthing their unique structural, electronic, elastic, and optical attributes. Structurally, SiAuF and SiCuF reveal their cubic nature, with SiCuF demonstrating superior stability and a higher bulk modulus.

Theoretical study on the physical properties of synthesized SrMO (M = Hf and Pt) oxide perovskites using DFT.

We investigated the physical behavior of SrMO (M = Hf and Pt) compounds, which are strontium-based oxide perovskites. We utilized the WIEN2k software to simulate and investigate their physical properties. The structural stability of SrHfO and SrPtO was verified using the Birch-Murnaghan equation of states for optimization.

Experimental and Theoretical Studies on Optical Properties of Tetra(Imidazole) of Palladium (II) Phthalocyanine.

In this work, the optical properties of tetra(imidazole) of palladium phthalocyanine (PdPc(Im)) in solution form and thin films on glass and fluorine-doped tin oxide (FTO) substrates were investigated via the thermal evaporation technique. The optical band gap was evaluated by ultraviolet-visible spectroscopy (UV-Vis). The energy band gap values were determined based on the Tauc graph.