Quantum coherence and carriers mobility in organic semiconductors

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Materials emitting circularly polarized light (CPL) are highly sought after for applications ranging from efficient displays to quantum information technologies1–7. However, established methods for time-resolved CPL (TRCPL) characterization have notable li ...

Two-level systems (TLSs) are the basic units of quantum computers but face a trade-off between operation speed and coherence due to shared coupling paths. Here, we investigate a TLS given by a singlet-triplet (ST+) transition. We identify a magnetic-field ...

Sensing and imaging of light in the shortwave infrared (SWIR) range is increasingly used in various fields, including bio-imaging, remote sensing, and semiconductor process control. SWIR-sensitive organic photodetectors (OPDs) are promising because organic ...

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher order connections, such as m ...

The invention relates to a dopant-free perovskite optoelectronic or photovoltaic device presenting molecular orbital stretching-junction, wherein the hole transport layer is a multilayer structure comprising at least two layers, each layer comprising a dif ...

On-surface synthesis has become a prominent method for growing low-dimensional carbon-based nanomaterials on metal surfaces. However, the necessity of decoupling organic nanostructures from metal substrates to exploit their properties requires either trans ...

Organic semiconductors (OSCs) have emerged as promising active layers for photoanodes to drive photoelectrochemical (PEC) oxidation reactions. Interfacing an OSC with an inorganic electron transport layer (ETL) is key to enabling both high performance and ...

Interfacial space charges significantly influence transport and recombination of charge carriers in optoelectronic devices. Due to the mixed ionic-electronic conducting properties of halide perovskites, not only electronic effects, but also ionic interacti ...

Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this approach for 2D magnetic materials has not been extensively explored. Here, we use PB ...

The understanding of mixed ionic-electronic conductivity in hybrid perovskites has enabled major advances in the development of optoelectronic devices based on this class of materials. While recent investigations revealed the potential of using dimensional ...

Efficient and robust n-i-p perovskite solar cells necessitate superior organic hole-transport materials with both mechanical and electronic prowess. Deciphering the structure-property relationship of these materials is crucial for practical perovskite sola ...

Real-world samples of graphene often exhibit various types of out-of-plane disorder-ripples, wrinkles and folds-introduced at the stage of growth and transfer processes. These complex out-of-plane defects resulting from the interplay between self-adhesion ...

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

We introduce a message-passing neural-network (NN)-based wave function Ansatz to simulate extended, strongly interacting fermions in continuous space. Symmetry constraints, such as continuous translation symmetries, can be readily embedded in the model. We ...

Chaos sets a fundamental limit to quantum-information processing schemes. We study the onset of chaos in spatially extended quantum many-body systems that are relevant to quantum optical devices. We consider an extended version of the Tavis-Cummings model ...

Molecular junctions represent a fascinating frontier in the realm of nanotechnology and are one of the smallest optoelectronic devices possible, consisting of individual molecules or a group of molecules that serve as the active element sandwiched between ...

In the past decades, a significant increase of the transistor density on a chip has led to exponential growth in computational power driven by Moore's law. To overcome the bottleneck of traditional von-Neumann architecture in computational efficiency, effo ...

Polymeric semiconductors have gained significant attention in the field of organic electronics due to their unique properties and potential applications. Through their ability to transport charge carriers and to absorb or emit light, they have attracted mu ...

Perovskite-based solar cells are currently the most rapidly advancing photovoltaic technology but concerns about their long-term stability are still impeding full-scale commercialization. This thesis provides computational insights into some of the stabili ...

Quantum coherence and carriers mobility in organic semiconductors

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Broadband transient full-Stokes luminescence spectroscopy

A dephasing sweet spot with enhanced dipolar coupling

Shortwave Infrared-Sensitive, Narrowband Organic Upconversion Devices with a Gain

Charge-Transfer States in Organic Nanowires

Molecular hypergraph neural networks

Photovoltaic or optoelectronic devices with molecular orbital stretching junctions

Controlling On-Surface Photoactivity: The Impact of π-Conjugation in Anhydride-Functionalized Molecules on a Semiconductor Surface

Assessing the Charge Carrier Dynamics at Hybrid Interfaces of Organic Photoanodes for Solar Fuels

Modulation of Ionically Generated Space Charge Effects at Hybrid Perovskite and Oxide Interfaces via Surface Modification

On-site and intersite Hubbard corrections in magnetic monolayers: The case of FePS3 and CrI3

Mixed ionic-electronic conduction in Ruddlesden-Popper and Dion-Jacobson layered hybrid perovskites with aromatic organic spacers

Durable Perovskite Solar Cells with 24.5% Average Efficiency: The Role of Rigid Conjugated Core in Molecular Semiconductors

Electronic transport in graphene with out-of-plane disorder

Exciton migration in two-dimensional materials

Message-passing neural quantum states for the homogeneous electron gas

Transition to chaos in extended systems and their quantum impurity models

Plasmonically enhanced molecular junctions for investigation of atomic-scale fluctuations in self-assembled monolayers

Towards Scalable Electronics: Synthetic 2D Materials for Large-Area 2D Circuit Integration

Drift-Diffusion Simulations of Charge Transport and Trap Dynamics in Organic Semiconductor Materials

Computational Studies on the Stability of Organic-Inorganic Hybrid Halide Lead Perovskites