Publications by Ariadni Boziki

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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 ...

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 ...

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) ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Ariadni Boziki

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A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3

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

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

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

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

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

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

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

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

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

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