Person
Alfredo Pasquarello
Related publications (306)
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 ...
2019Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina
Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo
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 ...
2019Picture of the wet electron: a localized transient state in liquid water
Alfredo Pasquarello, Francesco Ambrosio, Michele Pizzochero
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 ...
2019Effect of the Solvent on the Oxygen Evolution Reaction at the TiO2-Water Interface
Alfredo Pasquarello, Francesco Ambrosio, Patrick Gono
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 ...
2019Reaction 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 ...
2019Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites
Alfredo Pasquarello, Wei Chen, Julia Anna Wiktor, Thomas Bischoff
Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3, with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determin ...
2019Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof
Alfredo Pasquarello, Assil Bouzid
Aqueous Zn-ion batteries, which are being proposed as large-scale energy storage solutions because of their unparalleled safety and cost advantage, are composed of a positive host (cathode) material, a metallic zinc anode, and a mildly acidic aqueous elect ...
AMER CHEMICAL SOC2019Electron and Hole Polarons at the BiVO4-Water Interface
Alfredo Pasquarello, Julia Anna Wiktor
We determine the transition levels of electron and hole polarons at the BiVO4-water interface through thermodynamic integration within a hybrid functional scheme, thereby accounting for the liquid nature of the water component. The electron polaron is foun ...
2019Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3
Alfredo Pasquarello, Assil Bouzid
Formation energies of C, Si, and Ge defects in beta-Ga2O3 are studied through hybrid functional calculations. The interstitial defects of these elements generally occur at higher energies than their substitutional counterparts, but are more stable at low F ...
WILEY-V C H VERLAG GMBH2019Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation
Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor
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 ...
2018