Publications by Ariadni Boziki

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

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

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, Negar Ashari Astani, Elisa Liberatore, Ariadni Boziki, 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

Ursula Röthlisberger, Marko Mladenovic, Dominik Józef Kubicki, David Lyndon Emsley, Ariadni Boziki, Mathias Dankl, 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, Gwénolé Jean Jacopin, Mohammad Ibrahim Dar, Ariadni Boziki

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, Farzaneh Jahanbakhshi, Paramvir Ahlawat, Mathias Dankl

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, Ursula Röthlisberger, Simone Meloni, Dominik Józef Kubicki, David Lyndon Emsley, Ariadni Boziki, 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

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

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, Negar Ashari Astani, Chenyi Yi, Simone Meloni, Jingshan Luo, Ariadni Boziki

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

Origin of unusual bandgap shift and dual emission in organic-inorganic lead halide perovskites

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Gwénolé Jean Jacopin, Mohammad Ibrahim Dar, Simone Meloni, Neha Arora, Ariadni Boziki

Emission characteristics of metal halide perovskites play a key role in the current widespread investigations into their potential uses in optoelectronics and photonics. However, a fundamental understanding of the molecular origin of the unusual blueshift ...

2016