Publications by Simone Meloni | EPFL Graph Search

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Effective masses are calculated for a large variety of perovskites of the form ABX(3) differing in chemical composition (A= Na, Li, Cs; B = Pb, Sn; X= Cl, Br, I) and crystal structure. In addition, the effects of some defects and dopants are assessed. We s ...

CsPbBr3 perovskite is highly desired to fabricate many optoelectronic devices: high photovoltage solar cells, tandem solar cells, light-emitting diodes, lasers, photodetectors, field effect transistors etc. However, to realize these applications, resistanc ...

CH3NH3PbX3 (MAPbX(3)) perovskites have attracted considerable attention as absorber materials for solar light harvesting, reaching solar to power conversion efficiencies above 20%. In spite of the rapid evolution of the efficiencies, the understanding of b ...

This article presents the first measurement of the differential Z-boson production cross-section in the forward region using proton-lead collisions with the LHCb detector. The dataset was collected at a nucleon-nucleon centre-of-mass energy of root(NN)-N-s ...

The formation of methane-hydrate precursors at large planar water-methane interfaces has been studied using massively parallel molecular dynamics in systems of varying size from around 10 000 to almost 7 x 10(6) molecules. This process took two distinct st ...

Efficient organic solar cells are based on (electron) donor-acceptor heterojunctions. An optically generated excited molecular state (exciton) is dissociated at this junction, forming a charge-transfer (CT) state in an intermediate step before the electron ...

The string method is a general and flexible strategy to compute the most probable transition path for an activated process (rare event). We apply here the atomistic string method in the density field to the Cassie-Wenzel transition, a central problem in th ...

An amplitude analysis of the D+-> (-)pi(+)pi(+) decay is performed with a sample corresponding to 1.5 fb(-1) of integrated luminosity of pp collisions at a centre-of-mass energy root s = 8 TeV collected by the LHCb detector in 2012. The sample contains app ...

We compare dynamical nonequilibrium molecular dynamics and continuum simulations of the dynamics of relaxation of a fluid system characterized by a non-uniform density profile. Results match quite well as long as the lengthscale of density nonuniformities ...

The Xi(0)(c) baryon is unstable and usually decays into charmless final states by the c -> sud transition. It can, however, also disintegrate into a pi(-) meson and a Lambda(+)(c) baryon via s quark decay or via cs -> dc weak scattering. The interplay betw ...

We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

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 ...

The single electron track-reconstruction efficiency is calibrated using a sample corresponding to 1.3 fb(-1) of pp collision data recorded with the LHCb detector in 2017. This measurement exploits B+ -> J/psi (e(+)e(-))K+ decays, where one of the electrons ...

The nucleation mechanisms of methane hydrates are studied using well-tempered metadynamics and restrained molecular dynamics. The collective variables we used to follow the process are the methane-methane and methane-water coordination numbers, from which ...

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 ...

The impacts of halide and nonhalide sources of guanidinium cations, including guanidinium chloride (GCl) ((NH2)(3)CCl) and guanidinium thiocyanate (GTC) ((NH2)(3)CSCN), are comparatively analyzed on the structural, morphological, and photophysical properti ...

The onset of cavitation is strongly enhanced by the presence of rough surfaces or impurities in the liquid. Despite decades of research, the way the geometry of these defects promote the nucleation of bubbles and its effect on the kinetics of the process r ...

In this contribution I summarize our research on the formation of nanoparticles embedded in a-SiO2-x matrices. In particular, I focus on the Si diffusion in SiO2-x matrices, and amorphous-to-crystalline phase transition in Si nanoparticles embedded in SiO2 ...

We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through th ...

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 ...

Simone Meloni

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Computational Characterization of the Dependence of Halide Perovskite Effective Masses on Chemical Composition and Structure

Dual effect of humidity on cesium lead bromide: enhancement and degradation of perovskite films

Ionic polarization-induced current–voltage hysteresis in CH3NH3PbX3 perovskite solar cells

Measurement of the Z boson production cross-section in proton-lead collisions at root(NN)-N-s=8.16 TeV

Massively parallel molecular dynamics simulation of formation of clathrate-hydrate precursors at planar water-methane interfaces: Insights into heterogeneous nucleation

Extended Intermolecular Interactions Governing Photocurrent-Voltage Relations in Ternary Organic Solar Cells

Mechanism of the Cassie-Wenzel transition via the atomistic and continuum string methods

Amplitude analysis of the D+-> pi(-)pi(+)pi(+) decay and measurement of the pi(-)pi(+) S-wave amplitude

Relaxation of a steep density gradient in a simple fluid: Comparison between atomistic and continuum modeling

First branching fraction measurement of the suppressed decay Xi(0)(c) -> pi(-) Lambda(+)(c)

Valence and conduction band tuning in halide perovskites for solar cell applications

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

Measurement of the electron reconstruction efficiency at LHCb

Methane Clathrate Hydrate Nucleation Mechanism by Advanced Molecular Simulations

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

Halide Versus Nonhalide Salts: The Effects of Guanidinium Salts on the Structural, Morphological, and Photovoltaic Performances of Perovskite Solar Cells

Geometry as a Catalyst: How Vapor Cavities Nucleate from Defects

Nucleation of Silicon Nanoparticles in Amorphous Silicon Dioxide Matrices

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

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