Publications related to Read between the Molecules: Computational Insights into Organic Semiconductors

Molecular hypergraph neural networks

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 ...

Aip Publishing2024

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

Wei-Hsu Hu

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 ...

EPFL2024

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

Kevin Sivula, Yongpeng Liu, Han-Hee Cho, Alexander Wieczorek

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 ...

Amer Chemical Soc2024

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

Karl-Heinz Ernst, Christian Wäckerlin

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 ...

Wiley-VCH Verlag GmbH2024

Charge-Transfer States in Organic Nanowires

Lucile Annie Chassat

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 ...

EPFL2024

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

Michael Graetzel, Shaik Mohammed Zakeeruddin, Peng Wang, Felix Thomas Eickemeyer, Ming Ren

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 ...

Wiley-V C H Verlag Gmbh2024

Plasmonic Nanostructures for Photocatalysis: Material, Photonic and Electronic Effects

Fateme Kiani Shahvandi

Plasmonic photochemistry has a large potential to replace energy-intensive chemical processes with low-temperature, low-pressure light-driven chemical reactions. Plasmonic nanostructures have emerged as promising photocatalysts with exceptional and tunable ...

EPFL2024

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

Camilla Arietta Vael-Garn

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 ...

EPFL2023

Semiconductor-based device architectures in multimaterial fibers

William Nicolas Duncan Esposito

Semiconductor materials have given rise to today's digital technology and consumer electronics. Widespread adoption is closely linked to the ability to process and integrate them in devices at scale. Where flexibility and large surfaces are required, such ...

EPFL2023

Photoelectrochemical Cell Engineering for Solar Energy Conversion

Dan Zhang

Solar energy is the most abundant energy source, harnessing solar energy holds the solution to the challenge of increasing global energy demand and reducing our dependence on fossil fuels. Photovoltaics which directly convert solar energy into electricity ...

EPFL2023

New ultrahigh-speed device concepts: from THz nanoplasma devices to glass-like electronics for neuromorphic computation

Mohammad Samizadeh Nikooytabalvandani

There is a never-ending push for electronic systems to provide faster operation speeds, higher energy efficiencies, and higher power capabilities at smaller scales. These requirements are apparent in different areas of electronics, from radiofrequency (RF) ...

EPFL2023

The nanoscale impact of individual nonradiative point defects on InGaN/GaN quantum wells

Thomas Fjord Kjaersgaard Weatherley

Today's world depends on optoelectronic devices: light-emitting diodes illuminate our houses and backlight the displays on our gadgets, while laser diodes underpin fibre-optic communication. Such optoelectronic devices rely on crystalline semiconductor het ...

EPFL2023

Data-Driven Discovery of Organic Electronic Materials Enabled by Hybrid Top-Down/Bottom-Up Design

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Jacob Terence Blaskovits, Rubén Laplaza Solanas

The high-throughput exploration and screening of molecules for organic electronics involves either a 'top-down' curation and mining of existing repositories, or a 'bottom-up' assembly of user-defined fragments based on known synthetic templates. Both are t ...

Wiley-V C H Verlag Gmbh2023

Electrically tunable dipolar interactions between layer-hybridized excitons

Andras Kis, Fedele Tagarelli, Edoardo Lopriore

Transition-metal dichalcogenide bilayers exhibit a rich exciton landscape including layer-hybridized excitons, i.e. excitons which are of partly intra- and interlayer nature. In this work, we study hybrid exciton-exciton interactions in naturally stacked W ...

ROYAL SOC CHEMISTRY2023

Momentum-Space Imaging of Ultra-Thin Electron Liquids in δ-Doped Silicon

Nicolò D'Anna, Gabriel Aeppli

Two-dimensional dopant layers (δ-layers) in semiconductors provide the high-mobility electron liquids (2DELs) needed for nanoscale quantum-electronic devices. Key parameters such as carrier densities, effective masses, and confinement thicknesses for 2DELs ...

WILEY2023

Murunskite - a new class of functional material

Davor Tolj

The subject of the present work is discovery and in-depth characterization of a new class of functional materials. Tuning of the bond polarity and orbital occupation with a goal of establishing balance between localization and delocalization of electrons - ...

EPFL2023

Data-driven design of organic electronic materials

Jacob Terence Blaskovits

Singlet fission (SF) is a multiexciton-generating process whereby an excited state singlet (S1) is converted into two lower-energy triplets (T1). The inclusion of a SF-capable material into a photovoltaic device offers the potential for the absorption of p ...

EPFL2023

Synthesis and Characterization of Functionalized Spacer Cations for the Incorporation in Layered Perovskites

Simon Nussbaum

Layered hybrid organic-inorganic perovskite (LHOIP) materials are an emerging class of semiconductors endorsed as a more stable alternative compared to the more widely investigated 3D hybrid organic-inorganic halide perovskites (HOIP). Consisting of altern ...

EPFL2023

Investigation of thermoelectric nanomaterials

David Thomas Osenberg

Thermoelectric conversion remains an active research field in light of its potential to enhance energy efficiency by waste heat recovery in a noise and wear-free manner. Nanostructuring is responsible for most of the recently reported improvements of the ...

EPFL2023

Surfactant behavior and limited incorporation of indium during in situ doping of GeSn grown by molecular beam epitaxy

Anna Fontcuberta i Morral, Andrea Giunto, Thomas Hagger, Louise Emma Webb

GeSn is a promising group-IV semiconductor material for on-chip Si photonics devices and high-mobility transistors. These devices require the use of doped GeSn regions, achieved preferably in situ during epitaxy. From the electronic valence point of view, ...

AMER PHYSICAL SOC2023