First-principles study on the structural, elastic, electronic and optical properties of lead-free double perovskites Cs2CuBiX6 (X I, Br, Cl)

Lead-free all-inorganic halide double perovskite materials for optoelectronic applications: progress, performance and design

“…43 Fig. 2 presents a summary of the formability of recently reported LFAIHDPs 21,32,34,38,44–59 in a t eff – μ eff map, where the existing double perovskites generally satisfy these conditions. For quantitative prediction, first-principles calculations based on density functional theory (DFT) have been successfully applied to screen stable double perovskites.…”

Theoretical exploration of mechanical, electronic structure and optical properties of aluminium based double halide perovskite

“…[28][29][30] Recently, the properties of similar Cs 2 CuBiX 6 have been calculated by density functional theory. 31 The results show that these materials with indirect band gap are not suitable for photoelectronic devices. From the advance studies, it is predicted that Cs 2 AgMCl 6 (M ¼ Al, Ga, In, Tl) have direct band structures.…”

New-Type Stable Double Perovskite Cs3CuAgI5 Single Crystal with Self-Trapping Exciton Emission for Optoelectronics

“…However, the toxicity of Pb severely hampers its commercial application in optoelectronics. Therefore, the selection of low-toxicity or nontoxic ions, such as Bi 3+ , In 3+ , Sb 3+ , Sn 2+ , Cu + , and Ag + , is preferred for the substitution of Pb 2+ ions. , Thus, a number of lead-free and stable perovskite materials have garnered significant interest, showcasing optoelectronic properties analogous to those of lead-based perovskites. In particular, one monovalent cation and one trivalent cation to replace two toxicity of Pb 2+ form an eco-friendly stable double perovskite with self-trapped exciton photoluminescence, which exhibits excellent optoelectronic properties, including a broad emission spectrum, large Stokes-Shift, low band gap, and tunable emission wavelength .…”