First-principles study on structural, electronic, optical and thermal properties of halide double-perovskite Rb2InCuX6

Ab Initio investigation of the structural, mechanical, electronic, optical, and thermoelectric properties of novel A2NaAsBr6 (A = Rb, Cs) halide double perovskites for optoelectronic and thermoelectric applications

First-principles investigation of the electronic and optical behavior with emphasis on charge density distribution in Cs2AgAuCl6 double halide perovskite

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...

First-Principles Study of Cs2TlCoX6 (X = I, Br): Structural Stability, Electronic, Elastic, and Optoelectronic Properties

First-Principles Investigation of the Properties of Novel Lead-Free Rb2AlAgF6 Double Perovskite Compound for Optoelectronic and Thermoelectric Applications

Halide perovskites have emerged as a transformative class of materials for optoelectronic and energy-harvesting applications owing to their outstanding photophysical properties and tunable electronic structures. However, the widespread adoption of lead-based perovskites is hindered by concerns over their toxicity and e...

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...