Lead halide perovskites are structurally not stable due to their ionic bonds. Using sulfur agents in the crystal growth improves the stability and performance of the photovoltaic and light-emitting devices. In this theoretical work, we use a small toy S-radical in place of A cation in the bulk of lead iodide perovskite, and highlight the significance of the Pb-S covalent-double-bond formation for: the charge redistribution on the neighboring bonds that also turn to be covalent, phase transformation to a stable non-perovskite structure, and superior optoelectronic properties. The chemical analysis was performed with the Quantum Theory of Atoms In Molecules (QTAIM) and Non-Covalent Interactions (NCI) index. Excitonic properties were obtained from the solution of ab initio Bethe-Salpeter equation. Presence of the spin-orbit coupling triggers an interplay between the Frenkel and charge-transfer multiexcitons, switching between the photovoltaic and laser applications. Multiexcitons obey the exciton-fission preconditions.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/chem.202402205 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Mechanochemical Synthesis of Phase-Pure CsCuI and CsCuI Phosphors Regulated by Polar Solvents and Their Application in Tunable Chromaticity LEDs.
Inorg Chem
January 2025
College of Optical and Electronic Technology, China Jiliang University, Hangzhou 310018, PR China.
Lead halide perovskites have garnered interest in light-emitting diode (LED) applications due to their strong emission and tunable properties. However, conventional synthesis methods involve energy-intensive thermal processes and hazardous organic solvents, raising environmental concerns. In this study, we report a simple and eco-friendly mechanochemical approach that produces phase-pure blue-emitting CsCuI (emission at 440 nm) and yellow-emitting CsCuI (emission at 570 nm) phosphors through polarity modulation and control of grinding duration.
View Article and Find Full Text PDFTowards a long-term stable MAPbBr single crystal-based photoconductor with a high on/off ratio and detectivity.
Chem Commun (Camb)
January 2025
Institute of Physical Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland.
Photodetectors based on lead halide perovskites often show excellent performance but poor stability. Herein, we demonstrate a photodetector based on MAPbBr single crystals passivated with an ultrathin layer of PbSO, which shows superior detectivity and on/off ratios compared to the control device due to the combined effect of lower surface traps, reduced recombination and low dark current. In addition, the device retained ∼56% of its initial * with an impressive on/off ratio of ∼801 after one year compared to ∼22% of * and an on/off ratio of ∼6 of the control device.
View Article and Find Full Text PDFUltraelastic Lead Halide Perovskite Films via Direct Laser Patterning.
ACS Nano
January 2025
College of Materials and Chemistry & Chemical Engineering, Nuclear Technology Key Laboratory of Earth Science, Chengdu University of Technology, Chengdu 610059, China.
The precise patterning of elastic semiconductors holds encouraging prospects for unlocking functionalities and broadening the scope of optoelectronic applications. Here, perovskite films with notable elasticity capable of stretching over 250% are successfully fabricated by using a continuous-wave (CW) laser-patterning technique. Under CW laser irradiation, perovskite nanoparticles (NPs) undergo meticulous crystallization within the thermoplastic polyurethane (TPU) matrix, which yields the capability of an unparalleled stretch behavior.
View Article and Find Full Text PDFBand Gap Tuning in Mercaptoacetic Acid Capped Mixed Halides Perovskites and Effect of Solvents on Their Fluorescence Dynamics: A Potential Sensor for Polarity.
J Fluoresc
January 2025
Department of Chemistry, Quaid-i-Azam University, Islamabad, 45320, Pakistan.
From synthesis to application, there are always certain interactions between the polar solvents and perovskite nanocrystals (NCs). To explain the effect of solvent polarity especially on the photoluminescence (PL) properties of NCs is highly desirable, especially for sensing applications. Herein We have synthesized the methylammonium lead mixed halides (MAPbClBr, where n = 0, 0.
View Article and Find Full Text PDFLattice Oxygen Redox Dynamics in Zeolite-Encapsulated CsPbBr Perovskite OER Electrocatalysts.
Adv Sci (Weinh)
January 2025
Key Laboratory of Applied Surface and Colloid Chemistry, Ministry of Education, Shaanxi Key Laboratory for Advanced Energy Devices, Shaanxi Engineering Lab for Advanced Energy Technology, School of Materials Science and Engineering, Shaanxi Normal University, Xi'an, 710119, P. R. China.
Understanding the oxygen evolution reaction (OER) mechanism is pivotal for improving the overall efficiency of water electrolysis. Despite methylammonium lead halide perovskites (MAPbX) have shown promising OER performance due to their soft-lattice nature that allows lattice-oxygen oxidation of active α-PbO layer surface, the role of A-site MA or X-site elements in the electrochemical reconstruction and OER mechanisms has yet to be explored. Here, it is demonstrated that the OER mechanism of perovskite@zeolite composites is intrinsically dominated by the A-site group of lead-halide perovskites, while the type of X-site halogen is crucial for the reconstruction kinetics of the composites.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!