Publication

Oxygen vacancy in monoclinic HfO2: A consistent interpretation of trap assisted conduction, direct electron injection, and optical absorption experiments

Publications associées (32)

Accurate and efficient band-gap predictions for metal halide perovskites at finite temperature

Alfredo Pasquarello, Patrick Gono, Thomas Bischoff, Aleksei Tal, Haiyuan Wang

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps for metal halide perovskites belonging to the class ABX(3) (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I). First, an initial estimate of the band gap is ...

NATURE PORTFOLIO2022

Spinor GW /Bethe-Salpeter calculations in BerkeleyGW: Implementation, symmetries, benchmarking, and performance

Oleg Yazyev, Manish Jain

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

AMER PHYSICAL SOC2022

One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions

Alfredo Pasquarello, Stefano Falletta, Jing Yang

We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by enforcing the generalized Koopmans’ condition on localized electron states, which are ...

2022

Assessing the persistence of chalcogen bonds in solution with neural network potentials

Anne-Clémence Corminboeuf, Veronika Juraskova, Rubén Laplaza Solanas, Frédéric Célerse

Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...

2022

Koopmans Spectral Functionals in Periodic Boundary Conditions

Nicola Marzari, Nicola Colonna, Riccardo De Gennaro, Edward Baxter Linscott

Koopmans spectral functionals aim to describe simultaneously ground-state properties and charged excitations of atoms, molecules, nanostructures, and periodic crystals. This is achieved by augmenting standard density functionals with simple but physically ...

AMER CHEMICAL SOC2022

Spectral properties of extended systems from Koopmans-compliant functionals

Riccardo De Gennaro

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

EPFL2022

Predicting hot-electron free energies from ground-state data

Michele Ceriotti, Chiheb Ben Mahmoud, Federico Grasselli

Machine-learning potentials are usually trained on the ground-state, Born-Oppenheimer energy surface, which depends exclusively on the atomic positions and not on the simulation temperature. This disregards the effect of thermally excited electrons, that i ...

AMER PHYSICAL SOC2022

Electric metal contacts to monolayer blue phosphorus: electronic and chemical properties

Pengfei Ou, Xiao Zhou, Cheng Chen

The contact nature when monolayer blue phosphorus (blueP) interfaces with three transition metal electrodes (i. e., Pd, Ir, and Pt) was unraveled by the ab initio density functional theory calculations. Specifically, n-type Schottky contact is observed for ...

ELSEVIER2022

Single molecule fluorescence and phosphorescence studies using a scanning tunneling microscope

Abhishek Grewal

This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

EPFL2022

Addressing shape and extent of Weyl cones in TaAs by Landau level spectroscopy

Ana Akrap

TaAs is a prime example of a topological semimetal with two types of Weyl nodes, W-1 and W-2, whose bulk signatures have proven elusive. We apply Landau level spectroscopy to crystals with multiple facets and identify-among other low-energy excitations bet ...

AMER PHYSICAL SOC2022

Impact of rapid thermal processing on bulk and surface recombination mechanisms in FZ silicon with fired passivating contacts

Christophe Ballif, Franz-Josef Haug, Mario Joe Lehmann, Andrea Ingenito, Sofia Libraro, Audrey Marie Isabelle Morisset

We investigate bulk and interface recombination in crystalline silicon with p-type fired passivating contacts. These consist of a chemical oxide and an in-situ doped layer of SiCx with low carbon content. Following a rapid thermal annealing to activate the ...

ELSEVIER2022

Robust Interfacial Modifier for Efficient Perovskite Solar Cells: Reconstruction of Energy Alignment at Buried Interface by Self-Diffusion of Dopants

Mohammad Khaja Nazeeruddin, Jianxing Xia

The under-coordinated defects within perovskite and its relevant interfaces always attract and trap the free carriers via the electrostatic force, significantly limiting the charge extraction efficiency and the intrinsic stability of perovskite solar cells ...

WILEY-V C H VERLAG GMBH2022