Publications related to Atomic-Scale Characterization and Control of Metal-Organic Templates and Photosensitizers on Surfaces

Related publications (25)

Tailored Lattice-Matched Carbazole Self-Assembled Molecule for Efficient and Stable Perovskite Solar Cells

Self-assembled monolayer molecules have been widely employed as interfacial transport materials in inverted perovskite solar cells (PSCs), demonstrating high efficiency and improved device stability. However, self-assembling monolayer (SAM) molecules often ...

2025

Hybrid Sequential Process for Perovskite Absorbers Growth by Pulsed Laser Deposition (PLD)

Christian Michael Wolff, Kerem Artuk

FUNDACIO DE LA COMUNITAT VALENCIANA SCITO2025

Effect of Operating Conditions on the Degradation of BiVO4 Photoanodes

Paul Feurstein, Sophia Haussener, Isaac Thomas Holmes-Gentle, Franky Esteban Bedoya Lora

This work investigates how irradiance, temperature, and electrolyte properties (pH, concentration, and flow rate), influence the degradation of spray-pyrolyzed BiVO4 photoanodes during water splitting for solar fuel production. A novel four-cell photoelect ...

Wiley2025

Boron-emitter development for TOPCon c-Si solar cells based on plasma-deposited boron diffusion source and poly-Si(n) passivating contact

Thibault Schaller, Ludovica Lunghi, Christophe Ballif, Franz-Josef Haug, Julien Hurni, Ezgi Genç

The n-type TOPCon technology is currently the leading approach in the industry. Generally, it involves two high-temperature steps that can result in long cycle times and expensive processes. In this context, we propose a lean manufacturing process based on ...

2025

Non-Resonant Magnetic X-ray Scattering as a Probe of Ultrafast Molecular Spin-State Dynamics: An Ab Initio Theory

Zhaoheng Guo

With the advancement of high harmonic generation and X-ray free-electron lasers (XFELs) to the attosecond domain, the studies of the ultrafast electron and spin dynamics became possible. Yet, the methods for efficient control and measurement of the quantum ...

AMER CHEMICAL SOC2025

Optical tweeze-sectioning microscopy for 3D imaging and manipulation of suspended cells

Xiaohao Xu, Olivier Martin, Siarhei Zavatski

Optical manipulation and detection of biological particulates are crucial procedures in biophotonics. Optical sectioning (OS) opens the avenue to three-dimensional (3D) microscopy, but nonoptical approaches, including sample adhesion and mechanical scannin ...

American Association for the Advancement of Science (AAAS)2025

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Yeha Lee

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable th ...

AMER CHEMICAL SOC2025

A Universal Perovskite/C60 Interface Modification via Atomic Layer Deposited Aluminum Oxide for Perovskite Solar Cells and Perovskite-Silicon Tandems

Christophe Ballif, Aïcha Hessler-Wyser, Mounir Driss Mensi, Christian Michael Wolff, Kerem Artuk, Mostafa Rabie Shlaly Bahr Othman, Deniz Türkay

The primary performance limitation in inverted perovskite-based solar cells is the interface between the fullerene-based electron transport layers and the perovskite. Atomic layer deposited thin aluminum oxide (AlOX) interlayers that reduce nonradiative re ...

Wiley-V C H Verlag Gmbh2024

Suppressing surface and interface recombination to afford efficient and stable inverted perovskite solar cells

Yong Ding, Yen-Cheng Liu

The top surface of the perovskite layer and the interface with the electron transporting layer play a key role in influencing the performance and operational stability of inverted perovskite solar cells (PSCs). A deficient or ineffective surface passivatio ...

ROYAL SOC CHEMISTRY2024

Ultrafast hot-carrier dynamics in ultrathin monocrystalline gold

Giulia Tagliabue

Applications in photodetection, photochemistry, and active metamaterials and metasurfaces require fundamental understanding of ultrafast nonthermal and thermal electron processes in metallic nanosystems. Significant progress has been recently achieved in s ...

Nature Portfolio2024

Environmental impacts as the key objectives for perovskite solar cells optimization

Mohammad Khaja Nazeeruddin, François Maréchal, Naveen Bhati

With perovskite solar cell (PSC) performance already touching the limits of single junction PV devices, the major challenges have now shifted to upscaling and stability. A plethora of materials and processes have been used for making perovskite solar cells ...

Pergamon-Elsevier Science Ltd2024

Hydrogen Diffusion in Hybrid Perovskites from Exchange NMR

David Lyndon Emsley, Aditya Mishra

Ion migration is an important phenomenon affecting the performance of hybrid perovskite solar cells. It is particularly challenging, however, to disentangle the contribution of H+ diffusion from that of other ions, and the atomic-scale mechanism remains un ...

AMER CHEMICAL SOC2024

Integrating symmetry and physical constraints into atomic-scale machine learning

Jigyasa Nigam

Over the past decade, computational atomistic modeling, driven by machine learning (ML), has become indispensable to scientific endeavors, improving our understanding and accelerating the search for compounds with enhanced properties. Traditional atomistic ...

EPFL2024

Modeling the ferroelectric phase transition in barium titanate with DFT accuracy and converged sampling

Michele Ceriotti, Alexander Jan Goscinski, Lorenzo Gigli

The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of density functional theory (DFT). However, running large simulation cells with DFT is computationally demanding, wh ...

2024

Natural and simulated weathering of polystyrene: A molecular view of the polymeric interface

Christian Ludwig, Florian Frédéric Vincent Breider, Michel Rossi, Tobias Borgmeyer, Lu Zhou

This work presents the changing abundance of surface functional groups (SFGs) on polystyrene (PS) upon weathering within one or a few molecular monolayers from a molecular point of view. PS particles were aged by exposing it to a gas flow of typically (5 % ...

Elsevier BV2024

Giant Splitting of the Hydrogen Rotational Eigenenergies in the C2 Filled Ice

Richard Gaal

Hydrogen hydrates exhibit a rich phase diagram influenced by both pressure and temperature, with the so-called C2 phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic icelike lattice and the interact ...

2024

Benzodithiophene derivative 2D spacer as a defect passivation material in metal halide perovskite solar cells

Jun Ho Yum

Defect passivation is an efficient strategy for improving the performance of perovskite solar cells (PSCs). In this study, we introduced a benzodithiophene-based 2D spacer with a short alkyl chain (BDT-C2) into a perovskite film for defect passivation. The ...

KOREAN PHYSICAL SOC2023

Mitigating the Heterointerface Driven Instability in Perovskite Photovoltaics

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Ulf Anders Hagfeldt, Felix Thomas Eickemeyer, Hong Zhang, Anurag Krishna, Essa Awadh R Alharbi, Mathias Dankl

Metal halide perovskites have thepotential to revolutionizethefield of photovoltaics, though limited stability has impeded commercialexploitation. The soft heterointerface between the perovskite andcharge-transporting layer is one of the major bottlenecks ...

AMER CHEMICAL SOC2023

Ab initio quantum chemistry with neural-network wavefunctions

Giuseppe Carleo

Deep learning methods outperform human capabilities in pattern recognition and data processing problems and now have an increasingly important role in scientific discovery. A key application of machine learning in molecular science is to learn potential en ...

NATURE PORTFOLIO2023

Harnessing data science to improve molecular structure elucidation from tandem mass spectrometry

Fernando Perez Cruz, Guillaume Romain Obozinski, Marco Volpi

Compound structural identification for non-targeted screening of organic molecules in complex mixtures is commonly carried out using liquid chromatography coupled to tandem mass spectrometry (UHPLC-HRMS/MS and related techniques). Instrumental developments ...

2023