Publications related to Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI<sub>3</sub>

Related publications (11)

Impact of Rapid Thermal Processing on Bulk Lifetime and Surface Recombination Velocity of Crystalline Silicon With Passivating Tunnel Oxide Contacts

Christophe Ballif, Franz-Josef Haug, Sofia Libraro, Audrey Marie Isabelle Morisset, Julien Hurni, Ezgi Genç

We investigate rapid thermal processing (RTP) as alternative to the prolonged thermal annealing process used to form tunnel-oxide passivating contacts for silicon solar cells. The thermal treatment is generally followed by hydrogenation to passivate defect ...

Wiley2025

Teaching oxidation states to neural networks

Nicola Marzari

While the accurate description of redox reactions remains a challenge for first-principles calculations, it has been shown that extended Hubbard functionals (DFT+U+V) can provide a reliable approach, mitigating self-interaction errors, in materials with st ...

2025

Photovoltaic devices containing cyclobutane-based hole transport materials

Mohammad Khaja Nazeeruddin, Yi Zhang

The teachings herein relate to hole transport compounds containing cyclobutyl moieties that can be made into organic hole conductors and hole transport materials. Furthermore, optoelectronic and photoelectrochemical devices, in particular photovoltaic devi ...

2023

Nanosecond Diffuse Reflectance Spectroscopy for In-Situ Analysis of Electron Back-Recombination and Dye Regeneration in Fully Functional, Highly Efficient, Opaque Dye-Sensitized Solar Cell Devices

Jacques-Edouard Moser, Elham Ghadiri

An improved optical design for nanosecond diffuse reflectance (DR) spectroscopy is presented. The in-situ analysis of the electron back-reaction and dye regeneration processes in efficient opaque dye-sensitized solar cell devices (DSCs) was scrutinized for ...

2023

Modeling non-covalent interactions in condensed phase

Veronika Juraskova

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

EPFL2022

A Fully Printable Hole-Transporter-Free Semi-Transparent Perovskite Solar Cell

Michael Graetzel, Shaik Mohammed Zakeeruddin, Mohammad Ibrahim Dar, Norman Pellet

Perovskite solar cells (PSCs) have gained tremendous attention owing to their promising photovoltaic performance, surpassing all the alternative technologies based on solution-processed materials. PSCs displaying record efficiencies contain hole transporti ...

WILEY-V C H VERLAG GMBH2021

Biomolecular Simulation: a Perspective from High Performance Computing

Ursula Röthlisberger, Viacheslav Bolnykh

High-Performance Computing is impacting on all biomedical sciences, including molecular biophysics. Here, we describe general parallel computing strategies (multi-threading and distributed computing) used in all the natural sciences, including molecular bi ...

WILEY-V C H VERLAG GMBH2020

High-throughput computational screening for solid-state Li-ion conductors

Nicola Marzari, Leonid Kahle, Aris Marcolongo

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from similar to 140 ...

ROYAL SOC CHEMISTRY2020

CuSCN as Hole Transport Material with 3D/2D Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Iwan Zimmermann

We report stable perovskite solar cells having 3D/2D perovskite absorber layers and CuSCN as an inorganic hole transporting material (HTM). (Phenylethyl)ammonium (PEA) and [(4-fluorophenyl)ethyl]ammonium (FPEA) have been chosen as 2D cations, creating thin ...

AMER CHEMICAL SOC2020

Inkjet-Printed TiO2/Fullerene Composite Films for Planar Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Emad Oveisi, Hiroyuki Kanda, Aron Joel Huckaba, Inés Garcia Benito

Perovskite solar cells have garnered and held international research interest, due to ever-climbing power conversion efficiency values, now >25 %. Some high efficiency configurations utilize a compact TiO2 layer underneath a mesoporous TiO2 layer, both of ...

WILEY-V C H VERLAG GMBH2020

Experiments and modelling for glow discharge plasmas applied to niobium sputter deposition in superconducting radiofrequency cavities

Thibaut François Hugo Richard

Thin film coatings are ubiquitous in modern daily lives, from the semi-conductor industry to aesthetic applications, and rely on the modification of a given material to enhance its surface properties. At CERN (European Organization for Nuclear Research), t ...

EPFL2019