Publications by Francesco Ambrosio

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We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

We align the band edges of BiVO4 at the interface with liquid water by combining advanced electronic-structure calculations, molecular dynamics simulations, and a computational hydrogen electrode. After accounting for spin–orbit coupling and thermal and nu ...

We investigate the solvation effect of water on the overpotentials of the oxygen evolution reaction on rutile TiO2 by applying the thermodynamic integration method on atomistic model interfaces with and without the water molecules. We compare the results a ...

Metal-halide perovskites exhibit high efficiencies in photovoltaic applications and low recombination rates, despite the high concentrations of intrinsic defects. We here study the hole trapping at the negative iodine interstitial, which corresponds to the ...

To address the slow recombination of photogenerated charges in tetragonal CH 3 NH 3 PbI 3 , the evolution of extra electrons and holes is simulated through advanced ab initio molecular dynamics. We show that the localization of the charge carriers and thei ...

We study the reactivity and the energy level associated with the reduction of the H2O+ radical cation in liquid water by combining ab initio molecular dynamics simulations at the hybrid functional level, a grand-canonical formulation of solutes in aqueous ...

The electronic properties of the oxygen vacancy and interstitial in amorphous Al2O3 are studied via ab initio molecular dynamics simulations and hybrid functional calculations. Our results indicate that these defects do not occur in amorphous Al2O3, due to ...

We provide a consistent description of the electronic levels associated with localized and delocalized excess electrons in liquid water by combining hybrid-functional molecular dynamics simulations with a grand canonical formulation of solutes in aqueous s ...

We investigate redox levels in aqueous solution using a combination of ab initio molecular dynamics (MD) simulations and thermodynamic integration methods. The molecular dynamics are performed with both the semilocal Perdew-Burke-Ernzerhof functional and a ...

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

The structural, electronic, and dielectric properties of barrier -type anodic Al oxides prepared with various thicknesses have been investigated. The planar and cross morphologies as well as the surface charge distribution were investigated as a function o ...

A transient state of the excess electron in liquid water preceding the development of the solvation shell, the so-called wet electron, has been invoked to explain spectroscopic observations, but its binding energy and atomic structure have remained highly ...

The photo-active MIL-125 and MIL-125-NH2 metal-organic frameworks (MOFs), despite having a very similar crystalline structure, exhibit different optical behaviors. Luminescence in MIL-125 decays in about 1 ns, while for its amino counterpart, the lifetime ...

We study structural, dynamical, and electronic properties of liquid water through ab initio molecular dynamics (MD) simulations based on a hybrid functional which includes nonlocal van der Waals (vdW) interactions. The water dimer, the water hexamer, and t ...

To examine whether suitable conditions occur for the water splitting reaction at their interfaces with liquid water, we determine the pH-dependent surface coverage for a series of semiconductors, including GaAs, GaP, GaN, CdS, ZnO, SnO2, and rutile and ana ...

We present first-principles calculations of the electronic structure of BiVO4 at various levels of theory. In the calculations, we take into account a series of effects that affect the band gap, i.e., spin-orbit coupling, electron-hole interaction, nuclear ...

Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a ...

Francesco Ambrosio

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Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

pH-Dependent Catalytic Reaction Pathway for Water Splitting at the BiVO4−Water Interface from the Band Alignment

Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface

Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation

Origin of low electron-hole recombination rate in metal halide perovskites

Reactivity and energy level of a localized hole in liquid water

Oxygen defects in amorphous Al2O3: A hybrid functional study

Electronic Levels of Excess Electrons in Liquid Water

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Electronic and structural characterization of barrier-type amorphous aluminium oxide

Picture of the wet electron: a localized transient state in liquid water

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study

Evaluation of Photocatalysts for Water Splitting through Combined Analysis of Surface Coverage and Energy-Level Alignment

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

Ab initio Electronic Structure of Liquid Water

Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water