Publications de Ariadni Boziki

Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI3

Ursula Röthlisberger, Ariadni Boziki, Mathias Dankl, Martin Peter Bircher

Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs in which a wide-band-gap delta phase competes with the photoactive perovskite alpha form and the intrin ...

AMER CHEMICAL SOC2025

A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3

Ursula Röthlisberger, Ariadni Boziki, Negar Ashari Astani, Elisa Liberatore, Pablo Jonas Baudin

Transient absorption spectra (TAS) of lead halide perovskites can provide important insights into the nature of the photoexcited state dynamics of this prototypical class of materials. Here, we perform ground and excited state molecular dynamics (MD) simul ...

WILEY2022

Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3

David Lyndon Emsley, Ursula Röthlisberger, Marko Mladenovic, Ariadni Boziki, Mathias Dankl, Dominik Józef Kubicki, Aditya Mishra

CsPbI3 is a promising material for optoelectronics owing to its thermal robustness and favorable bandgap. However, its fabrication is challenging because its photoactive phase is thermodynamically unstable at room temperature. Adding dimethylammonium (DMA) ...

AMER CHEMICAL SOC2022

Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr3 at Low Temperature

Michael Graetzel, Ursula Röthlisberger, Ariadni Boziki, Mohammad Ibrahim Dar, Gwénolé Jean Jacopin

CsPbBr3 has received wide attention due to its superior emission yield and better thermal stability compared to other organic-inorganic lead halide perovskites. In this study, through an interplay of theory and experiments, we investigate the molecular ori ...

2021

Organic Spacers in 2D Perovskites: General Trends and Structure-Property Relationships from Computational Studies

Ursula Röthlisberger, Marko Mladenovic, Ariadni Boziki, Mathias Dankl, Paramvir Ahlawat, Farzaneh Jahanbakhshi

Addition of large organic molecules to halide perovskites has been shown to provoke dimensionality reduction and formation of two-dimensional phases that demonstrate improved long-term stabilities. Optoelectronic properties of the resulting 2D layered pero ...

WILEY-V C H VERLAG GMBH2021

Why choosing the right partner is important: stabilization of ternary Cs(y)GUA(x)FA((1-y-x))PbI(3)perovskites

Michael Graetzel, Ursula Röthlisberger, Marko Mladenovic, Ariadni Boziki

Lead halide perovskites with mixtures of monovalent cations have attracted wide attention due to the possibility of preferentially stabilizing the perovskite phase with respect to photovoltaically less suitable competing phases. Here, we present a theoreti ...

ROYAL SOC CHEMISTRY2020

Atomistic origins of the limited phase stability of Cs+-rich FAxCs(1-x)PbI3 mixtures

Michael Graetzel, David Lyndon Emsley, Ursula Röthlisberger, Ariadni Boziki, Simone Meloni, Dominik Józef Kubicki, Aditya Mishra

Mixed cation perovskites, [HC(NH2)2]xCs(1-x)PbI3, (FAxCs(1-x)PbI3) with x=0.8 achieve high solar cell power conversion efficiencies (PCEs) while exhibiting long-term stability under ambient conditions. In this work, we perform density functional theory (DF ...

2020

Computational studies of the structural and optical properties of organic-inorganic lead halide perovskites

Ariadni Boziki

The rapid rise of organic-inorganic lead halide perovskites has amazed the photovoltaic community. As the efficiency race continues for this revolutionary class of light-harvesting materials, many questions on the structural, electronic and optical propert ...

EPFL2019

Charge separation and carrier dynamics in donor-acceptor heterojunction photovoltaic systems

Majed Chergui, Ursula Röthlisberger, Jacques-Edouard Moser, Ariadni Boziki, Natalie Renuka Banerji, Joël Teuscher, Jan Cornelius Brauer, Alicia Solano, Jean-Pierre Wolf

Electron transfer and subsequent charge separation across donor-acceptor heterojunctions remain the most important areas of study in the field of third-generation photovoltaics. In this context, it is particularly important to unravel the dynamics of indiv ...

2017

Entropic stabilization of mixed A-cation ABX3 metal halide perovskites for high performance perovskite solar cells

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Ariadni Boziki, Simone Meloni, Jingshan Luo, Chenyi Yi, Negar Ashari Astani

ABX(3)-type organic lead halide perovskites currently attract broad attention as light harvesters for solar cells due to their high power conversion efficiency (PCE). Mixtures of formamidinium (FA) with methylammonium (MA) as A-cations show currently the b ...

2016