Comprehensive DFT investigation of K2AgIrX6 (X = Cl, Br, I) double perovskites: from structural stability to predictive telecommunication applications

First-principles study of lead-free Cs2RbCoX6 (X = F, Cl, Br, I) halide perovskites for optoelectronic devices

In contrast to traditional lead-based perovskites, double perovskites are receiving considerable attention owing to their highly tunable photovoltaic performance and remarkable stability, which can be further enhanced through compositional engineering. We have theoretically investigated the structural, mechanical, dyna...

Exploring the physical properties of ZnAgX3 (X = F, Cl, Br) for optoelectronic and thermoelectric applications: a DFT study

The growing demand for efficient energy conversion and advanced optoelectronic devices has driven extensive research into multifunctional materials with tunable physical properties. In this work, we present a comprehensive first-principles investigation of cubic perovskites ZnAgX3 (X = F, Cl, Br) using density function...

First-principles investigation of Be3PX3 (X = F, Cl, Br) halide anti-perovskites: structural stability, optoelectronic properties, and theoretical photocatalytic screening

In this work, a comprehensive first-principles investigation of Be3PX3 (X = F, Cl, Br) anti-perovskites is performed using density functional theory (DFT) within the CASTEP framework to explore their structural, electronic, optical, and photocatalytic properties. The optimized structures satisfy the investigated mechan...

Exploration of Physical Properties of Sodium‐Based Perovskite Hydrides ANaH3 (A = Hf, Nb, Pd, Ru) for Hydrogen Storage Applications: First Principles Study

In this work, first‐principles density functional theory (DFT) was used to investigate the structural, mechanical, thermodynamic, electronic, and hydrogen storage properties of sodium hydride perovskites ANaH3 (A = Hf, Nb, Pd, Ru). All compounds crystallize in a stable cubic perovskite structure with negative formation...

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...

A computational investigation of structural, electronic, optical and thermoelectric properties of MgTiSb2X2 (X = Pd, Pt) DHH alloy