Publications associées à Lessons from Nature: Computational Design of Biomimetic Compounds and Processes

Publications associées (33)

Suppressing wide-angle light loss and non-radiative recombination for efficient perovskite solar cells

Surface reflections and non-radiative recombinations create energy losses in perovskite solar cells (PSCs) by hindering the generation and extraction of carriers. These losses can reduce device efficiency in practical applications as the incident angle of ...

Nature Publishing Group2025

A multi-modal transformer for predicting global minimum adsorption energy

Philippe Schwaller, Junwu Chen

The fast assessment of the global minimum adsorption energy (GMAE) between catalyst surfaces and adsorbates is crucial for large-scale catalyst screening. However, multiple adsorption sites and numerous possible adsorption configurations for each surface/a ...

NATURE PORTFOLIO2025

Modeling Light Scattering in Layered Media with the Surface Integral Equation Method

Olivier Martin, Parmenion Mavrikakis

The increasing demand for accurate and computationally efficient modeling of light-matter interactions in stratified media has driven significant advancements in numerical techniques. The surface integral equation (SIE) method provides a robust framework f ...

IEEE2025

Effects of Rate-dependent Plasticity on Residual Stresses in Additive Manufacturing of Complex Alloys

Recep Ekin Kubilay

The recent introduction of high entropy alloys presents an exciting opportunity for novel material performance, offering extensive possibilities for tailoring material properties. Dislocation mechanisms in these alloys must be fully understood since they p ...

EPFL2025

ProtMamba: a homology-aware but alignment-free protein state space model

Cyril Antoine Malbranke, Anne-Florence Raphaëlle Bitbol, Damiano Sgarbossa

Motivation Protein language models are enabling advances in elucidating the sequence-to-function mapping, and have important applications in protein design. Models based on multiple sequence alignments efficiently capture the evolutionary information in ho ...

Oxford University Press2025

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

Mathias Dankl

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 ...

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

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

Machine Learning for Screening Small Molecules as Passivation Materials for Enhanced Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Bin Ding, Xianfu Zhang

Utilization of small molecules as passivation materials for perovskite solar cells (PSCs) has gained significant attention recently, with hundreds of small molecules demonstrating passivation effects. In this study, a high-accuracy machine learning model i ...

Wiley-VCH Verlag Gmbh2024

Elimination of buried interfacial voids for efficient perovskite solar cells

Bin Ding, Xianfu Zhang

Establishing optimal interfacial contact is crucial for enhancing the efficiency of perovskite solar cells (PSCs). However, formation of voids at buried interface of perovskite films often hinders this critical objective. Our investigation reveals that the ...

Elsevier2024

Enhanced performance of perovskite solar cell via up-conversion YLiF4:Yb, Er nanoparticles

Mounir Driss Mensi, Masaud Hassan S Almalki, Anwar Qasem M Alanazi

We report a simple and effective method for producing lanthanide ion-doped lithium-fluoride-based nanocrystals (YLiF4). We utilized those nanoparticles for up-conversion in fabricated perovskite solar cells. The obtained results shows that the up-conversio ...

Elsevier2024

Structural divergence of molecular hole selective materials for viable p-i-n perovskite photovoltaics: a comprehensive review

Mohammad Khaja Nazeeruddin, Peng Gao

Perovskite solar cells (PSCs) have garnered significant attention within the photovoltaic research community due to their remarkable progress in just one decade. Among the device configurations, the p-i-n structured PSC offers several advantages, including ...

Royal Society of Chemistry2024

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

Photo-doping of spiro-OMeTAD for highly stable and efficient perovskite solar cells

Michael Graetzel, Jacques-Edouard Moser, Etienne Christophe Socie, George Cameron Fish, Aaron Tomas Terpstra, Kai Zhu

A widely used component of high-efficiency perovskite solar cells (PSCs) is the molecular hole-transport material (HTM) spiro-OMeTAD. This organic solid needs to be p-doped to acquire sufficient hole conductivity. However, the conventional doping method us ...

2024

Supramolecular interactions using β-cyclodextrin in controlling perovskite solar cell performance

Parnian Ferdowsi, Kevin Sivula, Jun Ho Yum, Jiyoun Seo

In the context of perovskite solar cells (PSCs), enhancing device performance often involves adding a small excess of lead iodide (PbI2) to the precursor solution. However, the presence of unreacted PbI2 can lead to accelerated degradation compromising lon ...

Royal Society of Chemistry2024

Axial-Equatorial Halide Ordering in Layered Hybrid Perovskites from Isotropic-Anisotropic 207Pb NMR

David Lyndon Emsley, Aditya Mishra, Michael Allan Hope, Manuel Cordova, Ümmügülsüm Günes

Bandgap-tuneable mixed-halide 3D perovskites are of interest for multi-junction solar cells, but suffer from photoinduced spatial halide segregation. Mixed-halide 2D perovskites are more resistant to halide segregation and are promising coatings for 3D per ...

Wiley-VCH Verlag GmbH2024

A thermotropic liquid crystal enables efficient and stable perovskite solar modules

Mohammad Khaja Nazeeruddin, Bin Ding, Yong Ding

Perovskite solar cells have seen impressive progress in performance and stability, yet maintaining efficiency while scaling area remains a challenge. Here we find that additives commonly used to passivate large-area perovskite films often co-precipitate du ...

Nature Portfolio2024

Hybrid organic/metal-oxide shells on semiconductor nanocrystals via colloidal atomic layer deposition

Ona Segura Lecina

The escalating energy demand and the imperative necessity to reduce the carbon footprint require transformative approaches to energy conversion. Materials chemistry plays a pivotal role in addressing these global challenges by developing novel materials fo ...

EPFL2024

Live-cell imaging powered by computation

Suliana Manley

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

Nature Portfolio2024

Tracking deep-level defects in degrading perovskite solar cells with a multifactorial approach

Vivek Subramanian

In this work, we provide a mechanistic understanding of the degradation of perovskite solar cells in operation by focusing on methylammonium lead triiodide (CH3NH3PbI3 or MAPbI3) and tracking the evolution of electronic defects via photo-induced current tr ...

Elsevier2024

Augmented Memory: Sample-Efficient Generative Molecular Design with Reinforcement Learning

Philippe Schwaller, Jeff Guo

Sample efficiency is a fundamental challenge in de novo molecular design. Ideally, molecular generative models should learn to satisfy a desired objective under minimal calls to oracles (computational property predictors). This problem becomes more apparen ...

Amer Chemical Soc2024