Effect of halide substitution on the structural, electronic, and optical properties of Rb2GeZnX6 double perovskites (X = F, Cl, Br, I)

First-Principles Investigation into Structural and Optoelectronic Properties of Mixed Halide Perovskites CsPbBr3–y X y (X = I, Cl, F; y = 0, 1, 2, 3) Using GGA, mBJ, mBJ + SOC, and HSE Functionals

This study presents a comprehensive density functional theory investigation into the structural, electronic, and optical properties of inorganic halide perovskites with the general formula CsPbBr3–y X y (where X = I, Cl, F; and y = 0, 1, 2, 3). Using the Vienna Ab initio Simulation Package, electronic band structures w...

Lead‐Free Halide Double Perovskites Cs2KXCl6 (X = Tl, As): A First‐Principles Study of Electronic, Optical, and Thermoelectric Properties

Halide double perovskites based on non‐toxic elements are promising materials for energy conversion and optoelectronic applications. Here, we systematically investigate the structural, mechanical, electronic, optical, and thermoelectric properties of lead‐free Cs2KXCl6 (X = Tl, As) using first‐principles calculations w...

Band Gap Engineering and Optical Response of Mixed-Halide Cs2TeX6-x'Xx″ (X', X″ = Cl, Br, I, x = 0-6) Double Perovskites.

Lead-free halide perovskites are promising candidates for sustainable energy and optoelectronic applications. In this report, we investigate the systematic halide mixing in the Cs2TeX6-x'Xx″ (X', X″ = Cl/Br, Br/I, Cl/I; x = 0-6) series, using a first-principles approach. Each series exhibits a noticeable nonmonotonic c...

Ab Initio Investigation of Lead-Free A 2 AlAgX 6 (A = Cs, Rb; X = F, Cl, Br) Double Perovskites for Photocatalytic and Optoelectronic Applications

The growing demand for sustainable energy technologies has accelerated the search for highefficiency, low-cost, and environmentally benign photovoltaic materials. In this work, a comprehensive first-principles density functional theory (DFT) investigation is performed on leadfree double halide perovskites A 2 AlAgX...

First-principles discovery of multifunctional K2NaRhX6 (X = F, Cl, Br, I) halide double perovskites for photovoltaic and photocatalytic applications

Lead-free halide double perovskites have emerged as attractive multifunctional materials for sustainable energy conversion owing to their compositional flexibility and tunable electronic structures. Herein, a comprehensive first-principles investigation combined with SCAPS-1D device simulations is performed to explore...

Tailoring the structural, dielectric, optical, and electronic properties of NixZn1−xFe2O4 nanoparticles for optoelectronic and energy storage applications