Personne
Julia Anna Wiktor
Cette personne n’est plus à l’EPFL
Publications associées (14)
Oxygen Evolution at the BiVO4-Water Interface: Mechanism of the Water Dehydrogenation Reaction
Alfredo Pasquarello, Julia Anna Wiktor, Sai Lyu
We study the water dehydrogenation reaction at the BiVO4(010)-water interface by combining nudged-elastic-band calculations and electronic structure calculations at the hybrid functional level. We investigate the pathway and the kinetic barrier for the adi ...
AMER CHEMICAL SOC2022Low-Frequency Dielectric Response of Tetragonal Perovskite CH3NH3PbI3
Alfredo Pasquarello, Julia Anna Wiktor, Ethan Alexandre Berger
The dielectric properties of tetragonal hybrid perovskite CH3NH3PbI3 are studied through molecular dynamics at a temperature of 300 K in the presence of a finite electric field. The high-frequency dielectric constant epsilon(infinity), is found to be 4.5 a ...
AMER CHEMICAL SOC2020Finite-size corrections of defect energy levels involving ionic polarization
Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor
We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in supercell calculations. The method accounts on an equal footing for the screening ...
2020Small Electron Polarons in CsPbBr3: Competition between Electron Localization and Delocalization
Alfredo Pasquarello, Stefano Falletta, Julia Anna Wiktor
We study the nature of excess electrons in CsPbBr3 and identify several single and double polaronic states. We emphasize the importance of proper inclusion of the self-interaction corrections for the stability of small electron polarons in this material. W ...
AMER CHEMICAL SOC2020Nonempirical 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 ...
2019Electron 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 ...
2019Mechanism 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 ...
2018Sizable Excitonic Effects Undermining the Photocatalytic Efficiency of beta-Cu2V2O7
Alfredo Pasquarello, Raffaella Buonsanti, Julia Anna Wiktor, Mariateresa Scarongella, 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 ...
2018Partial 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 Soc2017Predictive 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