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Optimizing Electronic and Photovoltaic Properties of D-π-A Organic Dyes for DSSCs Using Density Functional Theory.
J Fluoresc
January 2025
Department of Physics \ Collage of Sciences, University of Kufa, Najaf, Iraq.
This research utilizes density functional theory to investigate the ground and excited-state properties of a new series of organic dyes with D-π-A configurations (D1-D6) for their potential application in dye-sensitized solar cells. The study focuses on modifying these dyes using various functional groups as π-bridges to optimize their electronic properties and improve their efficiency as sensitizers in DSSCs. The frontier molecular orbitals (HOMO and LUMO) were analysed to evaluate electron transfer properties.
View Article and Find Full Text PDFCovalent Organic Frameworks with Carbon-centered Radical Sites for Promoting the 4e- Oxygen Reduction Reaction.
Angew Chem Int Ed Engl
January 2025
Institute of Materials Research and Engineering, Sensor and Flexible Electronics, 2 Fusionopolis Way, 138634, SINGAPORE.
Radical covalent organic frameworks (RCOFs) have demonstrated significant potential in redox catalysis and energy conversion applications. However, the synthesis of stable RCOFs with well-defined neutral carbon radical centers is challenging due to the inherent radical instability, limited synthetic methods and characterization difficulties. Building upon the understanding of stable carbon radicals and structural modulations for preparing crystalline COFs, herein we report the synthesis of a crystalline carbon-centered RCOF through a facile post-oxidation process.
View Article and Find Full Text PDFCatalyst-Free Nitrogen Fixation by Microdroplets through a Radical-Mediated Disproportionation Mechanism under Ambient Conditions.
J Am Chem Soc
January 2025
State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering, Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen University, Xiamen 361005, China.
Nitrogen fixation is essential for the sustainable development of both human society and the environment. Due to the chemical inertness of the N≡N bond, the traditional Haber-Bosch process operates under extreme conditions, making nitrogen fixation under ambient conditions highly desirable but challenging. In this study, we present an ultrasonic atomizing microdroplet method that achieves nitrogen fixation using water and air under ambient conditions in a rationally designed sealed device, without the need for any catalyst.
View Article and Find Full Text PDFElectromagnetic Interference Shielding Effectiveness of Pure SiC-TiSiC Composites Fabricated by Reactive Melt Infiltration.
Materials (Basel)
January 2025
State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, China.
Silicon carbide-based titanium silicon carbide (SiC-TiSiC) composites with low free alloy content and varying TiSiC contents are fabricated by two-step reactive melt infiltration (RMI) thorough complete reactions between carbon and TiSi alloy in SiC-C preforms obtained. The densities of SiC-C preform are tailored by the carbon morphology and volumetric shrinkage of slurry during the gel-casting process, and pure composites with variable TiSiC volume contents are successfully fabricated with different carbon contents of the preforms. Due to the increased TiSiC content in the obtained composites, both electrical conductivity and electromagnetic interference (EMI) shielding effectiveness improved progressively, while skin depth exhibited decreased consistently.
View Article and Find Full Text PDFUnveiling the Influence of Hot Carriers on Photovoltage Formation in Perovskite Solar Cells.
Materials (Basel)
December 2024
Laboratory of Electronic Processes, Center for Physical Sciences and Technology, Saulėtekio Ave. 3, LT-10257 Vilnius, Lithuania.
The experimental and theoretical study of photovoltage formation in perovskite solar cells under pulsed laser excitation at 0.53 μm wavelength is presented. Two types of solar cells were fabricated on the base of cesium-containing triple cation perovskite films: (1) Cs(FAMA)Pb(IBr) and (2) Cs(FAMA)PbSn(IBr).
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