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Alfredo Pasquarello

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Related publications (226)

Mechanism 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 ...

Royal Society of Chemistry2018

Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators

Alfredo Pasquarello, Wei Chen, Giacomo Francesco Leonardo Miceli

2018

Organic Cathode for Aqueous Zn-Ion Batteries: Taming a Unique Phase Evolution toward Stable Electrochemical Cycling

Alfredo Pasquarello, Assil Bouzid

2018

Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7

Alfredo Pasquarello, Mariateresa Scarongella, Raffaella Buonsanti, Julia Anna Wiktor, Igor Reshetnyak, Michal Stanislaw Strach

Copper vanadates have been proposed as promising photoanodes for water-splitting photoelectrochemical cells, but their performance has recently been shown to be severely limited. To understand this behavior, we study the electronic structure and the optica ...

2018

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

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor

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 ...

2018

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

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor

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 ...

2018

Alignment of Redox Levels at Semiconductor-Water Interfaces

Alfredo Pasquarello, Wei Chen, Zhendong Guo, Francesco Ambrosio, Patrick Gono

2018

Electronic Levels of Excess Electrons in Liquid Water

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Francesco Ambrosio

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

Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs

Alfredo Pasquarello, Assil Bouzid

We show that constant-Fermi-level ab initio molecular dynamics can be used as a computer-based tool to reveal and control relevant defects in semiconductor materials. In this scheme, the Fermi level can be set at any position within the band gap during the ...

American Physical Society (APS)2017

Oxygen DX center in In0.17Al0.83N: Nonradiative recombination and persistent photoconductivity

Alfredo Pasquarello, Rocco Meli, Giacomo Francesco Leonardo Miceli

Using a hybrid density-functional scheme, we address the O impurity substitutional to N (O-N) in In0.17Al0.83N. Our modelling supports In clustering to account for the strong band-gap bowing observed in InxAl1-xN alloys. To study the ON defect in In0.17Al0 ...

American Institute of Physics2017

Migration of Mg and other interstitial metal dopants in GaN

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

The minimumenergy paths for the migration of interstitialMgin wurtziteGaNare studiedthroughdensityfunctional calculations. The study also comprises Li, Na, and Be dopants to examine the dependence on size and charge of the dopant species. In all cases cons ...

Wiley-Blackwell2017

Electronic and structural characterization of barrier-type amorphous aluminium oxide

Patrik Schmutz, Alfredo Pasquarello, Claudia Cancellieri, Raheleh Partovi Nia, Fabio Evangelisti, Francesco Ambrosio, Roland Hauert

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 ...

Elsevier2017

Comprehensive modeling of the band gap and absorption spectrum of BiVO4

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor, Igor Reshetnyak

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 ...

2017

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

Alfredo Pasquarello, Francesco Ambrosio, Julia Anna Wiktor

American Institute of Physics2017

Redox Levels through Constant Fermi-Level ab Initio Molecular Dynamics

Alfredo Pasquarello, Assil Bouzid

We develop a method to determine redox levels of half reactions through the use of ab initio molecular dynamics evolving at constant Fermi energy. This scheme models the effect of an electrode by controlling the charge transfer between the single-particle ...

Amer Chemical Soc2017

Partial Molar Volumes of Aqua Ions from First Principles

Alfredo Pasquarello, Julia Anna Wiktor

Partial molar volumes of ions in water solution are calculated through pressures obtained from ab initio molecular dynamics simulations. The correct definition of pressure in charged systems subject to periodic boundary conditions requires access to the va ...

Amer Chemical Soc2017

Accuracy of GW for calculating defect energy levels in solids

Alfredo Pasquarello, Wei Chen

The accuracy of GW in the determination of defect energy levels is assessed through calculations on a set of well-characterized point defects in semiconductors: the As antisite in GaAs, the substitutional Mg in GaN, the interstitial C in Si, the Si danglin ...

2017

Predictive Determination of Band Gaps of Inorganic Halide Perovskites

Alfredo Pasquarello, Ursula Röthlisberger, Julia Anna Wiktor

We carry out first-principles calculations of band gaps of cubic inorganic perovskites belonging to the class CsBX3, with B = Pb, Sn and X = Cl, Br, I. We use the quasi particle self-consistent GW method with efficient vertex corrections to calculate the e ...

2017

Electron trap states at InGaAs/oxide interfaces under inversion through constant Fermi-level ab initio molecular dynamics

Alfredo Pasquarello, Assil Bouzid

We employ constant-Fermi-level ab initio molecular dynamics to investigate defects at the InGaAs/oxide interface upon inversion. We adopt a substoichiometric amorphous model for modelling the structure at the interface and investigate the formation of defe ...

IOP Publishing Ltd2017

Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces

Alfredo Pasquarello, Davide Colleoni

In and Ga impurities substitutional to Al in the oxide layer resulting from diffusion out of the substrate are identified as candidates for electron traps under inversion at In0.53Ga0.47As/Al2O3 interfaces. Through density-functional calculations, these de ...

American Institute of Physics2017

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