Supramolecular Interactions Modulate Raman Relaxation in D5h Symmetric Dy(III) Single-Molecule Magnets Opening the Magnetic Hysteresis up to 50 K

Dysprosium-based single-molecule magnets (SMMs) exhibit large magnetic anisotropy and coercive fields, offering the potential to support information storage at the molecular level. Owing to the molecu...

pubs.acs.org

A unified ab initio theory of spin-phonon relaxation and decoherence uncovers fast dephasing in magnetic molecules

Phonons induce fast dephasing in magnetic molecules.

science.org

Crystalline Dion-Jacobson 2D Layered Sn-Based Perovskites for Field-Effect Transistors

Dion-Jacobson (DJ) phase perovskites are increasingly recognized as potential semiconductor materials for electronic applications. However, the restricted coordination between the organic diammonium cations and the inorganic framework inhibits their self-assembly into efficient DJ Sn-based perovskites during solution processing. This study introduces solvent vapor assisted drop casting (SVAD) as a novel processing method to favor the organization into highly crystalline DJ perovskite films. The key aspect of the processing is the extended crystallization time in solvent vapor at elevated temperature. The processing study was conducted on four DJ perovskites that varied in the rigidity and symmetry of their A-cations to demonstrate the universal applicability of SVAD for this category of semiconductors and to establish correlations between structure and properties. The SVAD films exhibit markedly improved crystallinity and morphology compared to spin-coated samples resulting in significantly increased local and device charge carrier mobilities. DJ perovskites with rigid and symmetric A-cations form a planar [SnI6]4– octahedral framework that favors structural order and charge carrier transport. This work paves the way for the solution processing of highly ordered DJ Sn-based perovskites for their implementation in electronic applications.

pubs.acs.org

Impact of Ligand-Mediated Inductive Effects on Electrochemical p-Doping of CsPbBr3 Nanocrystals

Lead halide perovskite nanocrystals (NCs) are promising materials for light-emitting diodes (LEDs) due to their wavelength tunability, narrow emission line width, and high photoluminescence quantum yield. Oftentimes, these devices suffer from charge carrier imbalance and reduced charge injection because as-synthesized NCs are covered by long aliphatic ligands. Here, we report ligand exchange to small electron-withdrawing or -donating cinnamate ligands. We probe the influences of the ligands’ inductive effect on hole injection by photoluminescence spectroelectrochemistry (PL SEC). We find that hole injection into NCs covered by electron-withdrawing ligands is facilitated, and hole-only devices exhibit higher currents compared to electron donating ligands. Our work highlights the potential of PL SEC as a powerful tool to rationalize the performance of lead halide perovskite NCs in LEDs.

pubs.acs.org

Chiral Dysprosium-[7]Helicene Macrocycles Showing Record Single-Molecule Magnet Properties in the Lanthanide–Helicene Family

Chiral helicene-based metal complexes have emerged as an extremely promising class of multifunctional molecules for a wide range of applications. Despite significant progress in the synthesis of helic...

pubs.acs.org

Optimizing Carrier Balance in CsPbBr3 Nanocrystal LEDs: The Role of Alkyl Ligands and Polar Electron Transport Layers

Ligands are key to passivate the surface of CsPbBr3 nanocrystals, but not all are equally effective. Beyond the insulating nature of alkyl chains, the interaction between a ligand's anchoring group a...

advanced.onlinelibrary.wiley.com

https://arxiv.org/abs/2504.20778

arXiv abstract link

arxiv.org

https://arxiv.org/abs/2504.21557

arXiv abstract link

arxiv.org

Generating New Coordination Compounds via Multireference Simulations, Genetic Algorithms, and Machine Learning: The Case of Co(II) and Dy(III) Molecular Magnets

The design of coordination compounds with target properties often requires years of continuous feedback loop between theory, simulations, and experiments. In the case of magnetic molecules, this conve...

pubs.acs.org

pubs.acs.org

The Mechanism of Spin-Phonon Relaxation in Endohedral Metallofullerene Single Molecule Magnets

This study presents the first-ever investigation of spin-phonon coupling mechanisms in fullerene-based single-molecule magnets (SMMs) using ab initio CASSCF combined with DFT calculations. While lanth...

pubs.rsc.org

Optical control of spin states in magnetic molecules

Optical methods stand out as one of the most promising approaches to initialize and read-out spin states in molecules. Herein we critically review ear…

sciencedirect.com

A multireference picture of electronic excited states in vanadyl and copper tetraphenyl porphyrin molecular qubits

The nature of electronic excited states has a deep impact on the dynamics of molecular spins, but remains poorly understood and characterized. Here we carry out a thorough multiconfigurational investi...

arxiv.org

Spin decoherence in molecular crystals: nuclear v.s. electronic spin baths

The loss of information about the relative phase between two quantum states, known as decoherence, strongly limits resolution in electron paramagnetic spectroscopy and hampers the use of molecules for...

arxiv.org

The Spin-Phonon Relaxation Mechanism of Single-Molecule Magnets in the Presence of Strong Exchange Coupling

Magnetic relaxation in coordination compounds is largely dominated by the interaction of the spin with phonons. Although a comprehensive understanding of spin-phonon relaxation has been achieved for m...

pubs.acs.org

A machine-learning framework for accelerating spin-lattice relaxation simulations - npj Computational Materials

npj Computational Materials - A machine-learning framework for accelerating spin-lattice relaxation simulations

doi.org

ECMolS 2025 Conference | LinkedIn

This is the official LinkedIn event page of the 4th European Conference on Molecular Spintronics (ECMolS 2025) to be held from 2nd to 4th June, 2025 at Trinity College Dublin, Ireland. Following the ...

linkedin.com