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Alfredo Pasquarello

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Related publications (154)

Page 3 of 8

Reactivity and energy level of a localized hole in liquid water

Alfredo Pasquarello, Francesco Ambrosio

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 ...

2018

Origin of Fermi-level pinning at GaAs surfaces and interfaces

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Davide Colleoni

Through first-principles simulation methods, we assign the origin of Fermi-level pinning at GaAs surfaces and interfaces to the bistability between the As-As dimer and two As dangling bonds, which transform into each other upon charge trapping. This defect ...

Institute of Physics2014

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

Alfredo Pasquarello, Peter Broqvist, Hannu-Pekka Komsa

We investigate how various treatments of exact exchange affect defect charge transition levels and band edges in hybrid functional schemes for a variety of systems. We distinguish the effects of long-range vs short-range exchange and of local vs nonlocal e ...

2010

Polaron hopping through piecewise-linear functionals

Alfredo Pasquarello, Stefano Falletta

We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in beta-Ga2O3, which we adopt as an example of an anisotropic material hosting multiple polaronic states. We illustrate various functionals for polaron localization ...

AMER PHYSICAL SOC2023

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

Alfredo Pasquarello, Kyriakos Stylianou, Stavroula Kampouri, Stefano Falletta, Patrick Gono, Zhendong Guo

We investigate the synergy occurring in photocatalytic water splitting between the metal-organic framework MIL-125-NH(2)and two co-catalysts, namely NiO and Ni2P, by calculating their band edge alignment with respect to the redox levels of liquid water. Fo ...

Royal Society of Chemistry2020

Oxygen defects in amorphous Al2O3: A hybrid functional study

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

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 ...

American Institute of Physics2016

Electron density of states at Ge/oxide interfaces due to GeOx formation

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

An atomistic model of substoichiometric germanium oxide is generated through ab initio molecular dynamics. The resulting structure shows a predominance of threefold coordinated Ge and O atoms. We also generate substoichiometric models through bond-switchin ...

Elsevier2011

Electronic Levels of Excess Electrons in Liquid Water

Alfredo Pasquarello, Francesco Ambrosio, Giacomo Francesco Leonardo Miceli

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 ...

Amer Chemical Soc2017

Amphoteric defects in GaAs leading to Fermi-level pinning: A hybrid functional study

Alfredo Pasquarello, Davide Colleoni

Formation energies and charge transition levels of amphoteric defects in GaAs giving rise to Fermi-level pinning are calculated with hybrid functionals. The hybrid functional results indicate that previously identified defects involving the bistable nature ...

Elsevier2013

First-principles calculations of defects and electron-phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

Alfredo Pasquarello

First-principles calculations of defects and electron-phonon interactions play a critical role in the design and optimization of materials for electronic and optoelectronic devices. The late Audrius Alkauskas made seminal contributions to developing rigoro ...

Aip Publishing2024

Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics

Alfredo Pasquarello, Assil Bouzid, Patrick Gono

The pathway of the oxygen evolution reaction at the Pt(111)/water interface is disclosed through constant Fermi level molecular dynamics. Upon the application of a positive bias potential H2Oads and OHads adsorbates are found to arrange in a hexagonal latt ...

2019

Atomic-Scale Modelling of Electrochemical Interfaces through Constant Fermi Level Molecular Dynamics

Alfredo Pasquarello

Electrochemical reactions involving electron/proton transfer occur in several technologically relevant environments, such as solar cells, energy conversion, and storage devices. In these systems, the electron/proton transfer is governed by the applied bias ...

John Wiley & Sons Ltd2021

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

Alfredo Pasquarello, Francesco Ambrosio, Giacomo Francesco Leonardo Miceli

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 ...

2015

Many-Body Self-Interaction and Polarons

Alfredo Pasquarello, Stefano Falletta

We address the many-body self-interaction in relation to polarons in density functional theory. Our study provides (i) a unified theoretical framework encompassing many-body and one-body forms of self-interaction and (ii) an efficient semilocal scheme for ...

2022

Defect levels at GaAs/Al2O3 interfaces: As-As dimer vs. Ga dangling bond

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

Charge transition levels of the As-As dimer and the Ga dangling bond at GaAs/Al2O3 interfaces are determined through density-functional calculations. The same parent interface model structure is used as a starting point for creating both defects providing ...

Elsevier2014

Finite-Size Supercell Correction for Charged Defects at Surfaces and Interfaces

Alfredo Pasquarello, Hannu-Pekka Komsa

A finite-size supercell correction scheme is introduced for the formation energy of charged defects at surfaces and interfaces. The scheme combines classical electrostatics with the dielectric profile and the electrostatic potential extracted from the elec ...

American Physical Society2013

Mechanism of First Proton‐Coupled Electron Transfer of Water Oxidation at the BiVO4‐Water Interface

Alfredo Pasquarello, Yongbin Zhuang

The oxygen evolution reaction (OER) at the BiVO4‐water interface is considered to be the bottleneck of the overall water splitting at this aqueous interface. To provide insight into the mechanism of this reaction, we focus on the first proton‐coupled elect ...

Wiley2025

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

Alfredo Pasquarello, Nicola Marzari, Francesco Ambrosio, Oliviero Andreussi, Zhendong Guo

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 ...

2019

Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals

Alfredo Pasquarello, Hannu-Pekka Komsa

Hybrid density functional calculations and atomistic models are used to study point defects in III-V compounds. We first study dangling-bonds in InxGa1-xAs. In GaAs, the cation dangling-bond levels are found in the upper part of the band gap, but they are ...

Elsevier2011

Oxygen evolution reaction: Bifunctional mechanism breaking the linear scaling relationship

Alfredo Pasquarello, Patrick Gono

The bifunctional mechanism for the oxygen evolution reaction (OER) involving two distinct reaction sites is studied through the computational hydrogen electrode method for a set of catalyst materials including rutile TiO2(110), anatase TiO2(101), SnO2(110) ...

2020