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

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

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

Electronic and structural characterization of barrier-type amorphous aluminium oxide

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

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

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