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Ether-soluble Cu53 Nanoclusters as an Effective Precursor of High-quality CuI Films for Optoelectronic Applications
摘要： An effective strategy is developed to synthesize high-nuclearity Cu clusters, [Cu53(RCOO)10(C≡CtBu)20Cl2H18]+ (Cu53), which is the largest Cu(I)/Cu(0) cluster reported to date. Cu powder and Ph2SiH2 are employed as the reducing agents in the synthesis. As revealed by single-crystal diffraction, Cu53 is arranged as a four-concentric-shell Cu3@Cu10Cl2@Cu20@Cu20 structure, possessing an atomic arrangement of concentric M12 icosahedral and M20 dodecahedral shells which popularly occurs in Au/Ag nanoclusters. Surprisingly, Cu53 can be dissolved in diethyl ether and spin coated to form uniform nanoclusters film on organo-lead halide perovskite. The cluster film can subsequently be converted into high-quality CuI film via in-situ iodination at room temperature. The as-fabricated CuI film proves to be an excellent hole-transport layer for fabricating highly stable CuI-based perovskite solar cells (PSCs) with 14.3% of efficiency.
关键词： CuI film,Cu nanocluster,Alkynyl,Perovskite solar cells,Superatoms
更新于2025-09-09 09:28:46
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Influence of the Iodide to Bromide Ratio on Crystallographic and Optoelectronic Properties of Rubidium Antimony Halide Perovskites
摘要： Rubidium antimony halides are a promising low toxic alternative to organo-lead halide perovskites as photovoltaic material. In this contribution we systematically investigate the influence of varying the bromide to iodide ratio on the structural, optical and photovoltaic properties of Rb3Sb2Br9-xIx (x = 0 – 9). Single crystal data reveal that all compounds crystallize in a 2D-layered monoclinic crystal structure. Sequential substitution of iodide with the smaller bromide does not change the crystal system, however, increasing the bromide content results in a shrinkage of the unit cell as well as in a blue shift of the absorption onset, increasing the band gap from 2.02 eV to 2.46 eV. Whereas the photovoltaic properties of bromide rich compounds are limited due to a preferential orientation of the layered structure parallel to the substrate, which is detrimental to charge transport, solar cells with Rb3Sb2I9 as absorber material display power conversion efficiencies of 1.37%. Moreover, the devices exhibit low hysteresis properties and are stable for more than 150 days stored under inert atmosphere.
关键词： single crystal,thin film,antimony perovskites,photoluminescence,lead-free perovskite,solar cells,structural characterization
更新于2025-09-09 09:28:46
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C(sp <sup>3</sup> )-H Bond Activation by Perovskite Solar Photocatalyst Cell
摘要： Inspired by the efficient perovskite solar cells, we developed a three-component hybrid perovskite-based solar photocatalyst cell - NiOx/ FAPbBr3/TiO2 - for C(sp3)-H bonds activation with high selectivity (~90%) and high conversion rates (3800 μmol g-1 h-1) under ambient conditions. Time-resolved spectroscopy on our photocatalytic cell reveals efficient exciton dissociation and charge separation, where TiO2 and NiOx serve respectively as the electron and hole transporting layers. The photo-generated charge carriers, injected into TiO2 and NiOx drive the challenging C-H activation reaction via the synergetic effects of their band alignment relative to FAPbBr3. The reaction pathway is investigated by controlling the free radical formation and we find that C-H activation is mainly triggered by hole oxidation. Besides aromatic alkanes, also C(sp3)-H bond in cycloalkanes can selectively be oxidised. This work demonstrates a generic strategy for engineering high-performance photocatalysts based on the perovskite solar cell concept.
关键词： photocatalysis,perovskite solar cells,charge separation,C(sp3)-H bond activation,selective oxidation
更新于2025-09-09 09:28:46
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Effect of TiCl4 Treatment on Different TiO2 Blocking Layer Deposition Methods
摘要： Organolead halid perovskite CH3NH3PbI3 solar cells with all-mesoporous device structure were fabricated with TiO2 blocking layer created by two different methods. Three groups of devices were tested. The TiO2 blocking layer of group 1 was spin-coated with conventional method, while that of groups 2 and 3 was grown by magnetron sputtering of metallic Ti and followed thermal oxidation. Different durations (0, 30, 45, and 60 minutes) of TiCl4 treatment were used during fabrication to study how the performance of each group of solar cells was affected. For all groups of samples, it was obvious that treated samples had much better I-V characteristics that non-treated, with up to 50% improvement in PCE. The difference in the performance improvement was investigated.
关键词： TiCl4 treatment,Perovskite Solar Cells (PSCs),TiO2 blocking layer
更新于2025-09-04 15:30:14
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Understanding Interactions between Lead Iodide Perovskite Surfaces and Lithium Polysulfide toward New-Generation Integrated Solar-Powered Lithium Battery: an ab-Initio Investigation
摘要： Energy conversion devices such as perovskite solar cells and energy storage devices such as lithium sulfur battery flourish in these decades owing to their capabilities to deliver large power conversion efficiency and store superior specific energy, with potentials to solve the global energy crisis and environmental issues. Compared with conventional energy conversion devices and energy storage devices that have limited performances, integrating the energy conversion devices and energy storage devices into a single unit is advantageous to present enhanced performance in multiple applications and satisfy the commercial needs. However, further development of the integration relies on a deeper understanding of the interactions between the functional materials in the energy conversion devices and energy storage devices. In this study, we try to bridge the gap by investigating the interactions between the light absorbing halide perovskite material CH3NH3PbI3 and the lithium polysulfide intermediates (S8, Li2S8, Li2S6, Li2S4, Li2S2 and Li2S) formed during the charging/discharging processes in lithium sulfur batteries via ab-initio calculations. We find that the CH3NH3PbI3 and lithium polysulfide species have decent interactions, with the lithium polysulfide species residing stably on the halide perovskite surfaces and such interactions are strengthened by the charge transfer characters between the adsorbates and the adsorbents. We propose that the light absorbing halide perovskite materials represented by the CH3NH3PbI3 absorber exhibit potentials to be integrated into the lithium sulfur battery cathode to serve as an anchoring material to harness the solar power and mitigate the battery degradation problem, since the dissolution of intermediate lithium polysulfide (Li2Sn) is a severe problem in lithium sulfur batteries. The resulting integrated device is superior in capturing the solar energy due to the presence of the halide perovskite moiety and exhibits a large specific energy, low cost and low toxicity due to the sulfur materials. The comprehensive understanding of the light absorbing halide perovskite material and the lithium polysulfide species in this theoretical work forms a foundation for the further development and commercialization of integrated device that captures solar energy and can be charged/discharged efficiently.
关键词： perovskite solar cells,energy storage,energy conversion,integrated device,lithium polysulfide,lithium sulfur battery,ab-initio calculations,CH3NH3PbI3
更新于2025-09-04 15:30:14
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Influence of Disorder and Anharmonic Fluctuations on the Dynamical Rashba Effect in Purely Inorganic Lead-Halide Perovskites
摘要： Doping organic metal-halide perovskites with cesium could be the best solution to stabilize highly-efficient perovskite solar cells. The understanding of the respective roles of the organic molecule, on one hand, and the inorganic lattice, on the other, is thus crucial in order to be able to optimize the physical properties of the mixed-cation structures. In particular, the study of the recombination mechanisms is thought to be one of the key challenges towards full comprehension of their working principles. Using molecular dynamics and frozen phonons, we evidence sub-picosecond anharmonic fluctuations in the fully inorganic CsPbI3 perovskite. We reveal the effect of these fluctuations, combined with spin-orbit coupling, on the electronic band structure, evidencing a dynamical Rashba effect. Our study shows that under certain conditions space disorder can quench the Rashba effect. As for time disorder, we evidence a dynamical Rashba effect which is similar to what was found for MAPbI3 and which is still sizable despite temperature disorder, the large investigated supercell, and the absence of the organic cations’ motion. We show that the spin texture associated to the Rashba splitting cannot be deemed responsible for a consistent reduction of recombination rates, although the spin mismatch between valence and conduction band increases with the ferroelectric distortion causing the Rashba splitting.
关键词： spin-orbit coupling,perovskite solar cells,Rashba effect,molecular dynamics,CsPbI3
更新于2025-09-04 15:30:14