We investigate the theoretical band structure of organic-inorganic perovskites APbX with tetragonal crystal structure. Using point group symmetry properties, we derive a general 16-band Hamiltonian describing the electronic band diagram in the vicinity of the wave-vector point corresponding to the direct band gap. For bulk crystals, a very good agreement between our predictions and experimental physical parameters, as band gap energies and effective carrier masses, is obtained. Extending this description to three-dimensional confined hybrid halide perovskite, we calculate the size dependence of the excitonic radiative lifetime and fine structure. We describe the exciton fine structure of cube-shaped nanocrystals by an interplay of crystal-field and electron-hole exchange interaction (short- and long-range parts) enhanced by confinement. Using very recent experimental results on FAPbBr nanocrystals, we extract the bulk short-range exchange interaction in this material and predict its value in other hybrid compounds. Finally, we also predict the bright-bright and bright-dark splittings as a function of nanocrystal size.
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http://dx.doi.org/10.1021/acs.jpclett.9b02179 | DOI Listing |
Nano Lett
January 2025
Key Laboratory of Materials Physics of Ministry of Education, School of Physics, Zhengzhou University, Daxue Road 75, Zhengzhou 450052, China.
Ternary copper halides with an eco-friendly property have emerged as attractive candidates to replace toxic lead-containing perovskites for light-emitting diodes (LEDs), yet achieving long-wavelength electroluminescence remains unexplored. Herein, we report the first realization of orange-emitting LEDs (595 nm) based on nontoxic organic-inorganic PEACuI (PEA = β-phenylethylamine) films enabled by a nonionic surfactant poly(propylene glycol) bis(2-aminopropyl ether) (APPG) chemisorption. Experimental and theoretical analyses rationalize that the APPG additive has strong chemisorption with the Cu-I framework within the grain boundaries of PEACuI films, which not only improves the film's morphology but also passivates the iodine vacancy defects.
View Article and Find Full Text PDFInorg Chem
January 2025
Department of Chemistry, College of Sciences, Northeastern University, Shenyang, Liaoning 110819, China.
Copper-based halides have attracted significant attention due to their unique photophysical properties and diverse coordination configurations. However, enhancing water stability and modulating structural transitions in cuprous halide materials remain challenging. In this work, we successfully synthesized three copper(I) halides, (CHP)CuBr (L1, [CHP] = hexyltriphenylphosphonium), (CHP)CuBr (L2), and (CHP)CuI (L3), via solvent volatilization, demonstrating exceptional water stability even after 27 days of submersion.
View Article and Find Full Text PDFInorg Chem
January 2025
School of Optoelectronic Engineering, Chongqing University of Posts and Telecommunications, Chongqing 400065, China.
Electrochemical conversion of CO into methanol has received extensive attention in recent years since methanol is an efficient energy carrier and industrial feedstock. However, the selectivity to methanol remains unsatisfied. In this work, Sb-doped CsCuI is first and rationally developed for CO electrochemical reduction, achieving remarkable high selectivity of methanol.
View Article and Find Full Text PDFACS Nano
January 2025
Beijing Academy of Quantum Information Sciences, Beijing 100193, P. R. China.
The quantum-well-like two-dimensional lead-halide perovskites exhibit strongly confined excitons due to the quantum confinement and reduced dielectric screening effect, which feature intriguing excitonic effects. The ionic nature of the perovskite crystal and the "softness" of the lattice induce the complex lattice dynamics. There are still open questions about how the soft lattices decorate the nature of excitons in these hybrid materials.
View Article and Find Full Text PDFACS Nano
January 2025
School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China.
Twisted halide perovskite bilayers, a type of moiré material, show square moiré patterns with exciting optical properties. Atomic-scale structure analysis and its correlation with properties are difficult to achieve due to the extreme sensitivity of organic-inorganic halide perovskites to the illuminated electron beam in conventional/scanning transmission electron microscopy. Here, we developed a low-dose exit wave reconstruction methodology with a real-space resolution of one angstrom at ∼50 e/Å, which recovers the phase information on the moiré fringes in CHNHPbI (MAPbI) twisted perovskite bilayers at atomic scale, enabling detailed structural analysis of defects and corresponding strain distribution in such moiré materials.
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