A-site cation engineering in lead-free halide double perovskites A2AgSbBr6 (A = Na, K, Rb): a comprehensive first-principles study

A-site cation engineering of lead-free M2NiCl6 (M = Na, K, Cs) vacancy-ordered double perovskites: first-principles insights into stability, band-gap tuning, excitonic behavior, and optical response

The growing global energy demand and the environmental consequences of fossil-fuel consumption underscore the urgent need to develop sustainable, efficient, and environmentally benign energy materials. Lead-free vacancy-ordered double halide perovskites M2NiCl6 (M = Na, K, Cs) were systematically investigated using fir...

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...

Multifunctionality in Lead-Free Rb2XTaBr6 (X = Na, Li) Double Perovskites: A First-Principles Study of Structural, Elastic, Optoelectronic, and Thermoelectric Properties

First-principles FP-LAPW calculations were used to investigate the structural, mechanical, electronic, optical, and thermoelectric properties of the double halide perovskites Rb2NaTaBr6 and Rb2LiTaBr6. Structural optimization confirmed their stable cubic phase. Elastic analysis shows they are mechanically stable, ducti...

Multifunctional Properties of Lead-Free Vacancy-Ordered Cs2SnI6 Double Perovskite for Energy Conversion 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...

Lead-free Cs2MH6 (M = Ge, Sn) vacancy-ordered double perovskites for optoelectronic applications: a first-principles study

Lead-free vacancy-ordered double perovskite hydrides are gaining attention as environmentally friendly materials for next-generation optoelectronic applications. In this work, first-principles density functional theory (DFT) calculations are employed to systematically investigate the structural, elastic, electronic...