The Effect of A-Cation and X-Anion Substitutions on the Electronic and Structural Properties of Α2ZrΧ6 ‘Defect’ Perovskite Materials: A Theoretical Density Functional Theory Study

Materials, Journal Year: 2025, Volume and Issue: 18(3), P. 726 - 726

Published: Feb. 6, 2025

In the present work, nine ‘defect’ perovskites with chemical formula A2ZrX6 have been studied, where A-site cations are a methylammonium cation, formamidinium and trimethyl-sulfonium cation X-site anions halogen, X = Cl, Br, I. We employ periodic DFT calculations using GGA-PBE, MBJ, HSEsol, HSE06 functionals. All studied compounds exhibit wide-bandgap energy that ranges from 5.22 eV to 2.11 eV, while for some cases, geometry optimization led significant structural modification. It was found increase in halogen size resulted decrease bandgap energy. The choice of organic affects as well, which is minimal cation. Such semiconductors may be utilized optoelectronic devices, given substantial benefit solution processability thin film formation compared purely inorganic analogs, such Cs2ZrX6.

Language: Английский

Thermally Activated Delayed Fluorescence of Organic–Inorganic Hybrid Menshutkin-Type Cu–Sb Halides

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 19, 2025

Organic-inorganic hybrid metal halides have attracted much attention due to their excellent optoelectronic properties. The heterometallic structure is expected achieve more complex luminescence centers, thereby improving the tunability of fluorescent materials. This paper reports synthesis crystals [Cu(2,2'-bpy)(PPh3)2][CuCl2(PPh3)2Sb2OCl4] (1, 2,2'-bpy = 2,2'-bipyridine, PPh3 triphenylphosphine) and (Mim)2[Sb2OCl6] (2, Mim 1-methylimidazole). Crystal 1 a new Menshutkin-type compound with double-layer hamburger-type structure, which characterized by main group (lone pair)···π (arene) supramolecular interactions. shows bright yellow light emission at room temperature has thermally activated delayed fluorescence (TADF) characteristic than twice increase PL intensity from 170 320 K. crystal arises charge transfer cation unit, as confirmed comparison study 2. Density functional theory (DFT) calculations further clarify that enhanced performance narrower bandgap are additional Cu(I) unit. good thermal stability air stability, ensuring its anti-counterfeiting application. work provides strategy for construction Cu-Sb compound.

Language: Английский

Toward an Ideal Light Source for Indoor Photosynthesis: Broadband Red Emission in Zero-Dimensional Hafnium-Based Metal Halide (TPP)₂HfCl₆·4C₂H₃N:Sb³⁺

Inorganic Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 18, 2024

With suitable electron-phonon coupling strength, a near-unity broadband photoluminescence quantum yield (PLQY) can be achieved in organic-inorganic hybrid metal halides (OIHMHs) via self-trapped exciton (STE) emission. However, it is still challenging to obtain high-quality red emission from OIHMHs with desirable wavelength and high chemical stability, which hinders their practical application high-performance displays, plant-growth lighting, biomedical imaging. Herein, series of hafnium-based zero-dimensional (TPP)

Language: Английский