DFT-based investigation of SrFAgX (X = S, Se, Te) semiconductors: structural, electronic, elastic, and optical properties for emerging optoelectronic and spintronic applications.

This study presents a comprehensive first-principles investigation of SrFAgX (X = S, Se, Te) semiconductors, focusing on the effect of chalcogen substitution on structural, elastic, electronic, and optical behavior. Using DFT-GGA calculations, we uncover systematic structure-property relationships, pressure-induced band gap tuning, and anisotropic compressibility across the series. These findings reveal how electronic and optical features can be tailored for targeted optoelectronic and spintronic applications within the generalized gradient approximation (GGA).

Optimization of structural and electronic properties in CuO/CIGS hybrid solar cells for high-efficiency, sustainable energy conversion.

This study presents a comprehensive analysis of the performance of hybrid solar cells based on copper oxide (CuO) and copper indium gallium selenide (CIGS) using the Solar Cell Capacitance Simulator-1D (SCAPS-1D) simulation software. The effects of copper oxide absorber layer thickness, acceptor density in the copper oxide and copper indium gallium selenide layers, and defect density on solar cell performance parameters, including conversion efficiency, open-circuit voltage, short-circuit current density, and fill factor, were analyzed. Results showed that the copper oxide/copper indium gallium selenide hybrid structure achieves enhanced conversion efficiency compared to the single copper oxide structure, with optimal values determined for absorber layer thickness, acceptor density, and defect density.

Half-metallicity of novel halide double perovskites KCuVCl and RbCuVCl: application in next-generation spintronic devices.

This work reports the determination of structural, electronic, half-metallic and magnetic properties of new double perovskites KCuVCl and RbCuVCl using the full-potential linearized augmented plane wave plus local orbitals method incorporated in the WIEN2k code. The calculations performed for this prediction were framed using the density functional theory, and the exchange and correlation potential were described using the generalized gradient approximation of TB-mBJ (Tran-Blaha modified Becke-Johnson). The structural properties confirmed the stable ferromagnetic ground state of the two studied compounds.

Correction: Organic-inorganic hexahalometalate-crystal semiconductor K(Sn, Se, Te)Br hybrid double perovskites for solar energy applications.

[This corrects the article DOI: 10.1039/D5RA00862J.].

Organic-inorganic hexahalometalate-crystal semiconductor K(Sn, Se, Te)Br hybrid double perovskites for solar energy applications.

Hybrid organic, halide, and divalent metal double perovskites K(Sn, Se, Te)Br with cubic structures were computationally evaluated using the generalized-gradient approximation (GGA) and modified Becke-Johnson (mBJ-GGA) functionals. The Goldschmidt tolerance factor, octahedral factor, Helmholtz free energy, and formation energy illustrated the structural, chemical, and thermodynamic stabilities of the studied compounds. The equilibrium lattice constants for KSeBr and KSnBr deviated from the experimental values by 4.