Publication
Oxygen defects in GaAs: A hybrid functional study
Related publications (63)
From defect to effect: controlling electronic transport in chevron graphene nanoribbons
Oleg Yazyev, Kristians Cernevics
While bottom-up synthesis allows for precise control over the properties of graphene nanoribbons (GNRs), the use of certain precursor molecules can result in edge defects, such as missing benzene rings that resemble a 'bite'. We investigate the adverse eff ...
IOP Publishing Ltd2023Effects of quantum-well indium content on deep defects and reliability of InGaN/GaN light-emitting diodes with under layer
Nicolas Grandjean, Jean-François Carlin, Camille Haller
We investigate the density of defects and the degradation rate in InGaN light-emitting diodes having identical dislocation density and epitaxial structure, but different indium content in the quantum well (QW; 12%, 16%, 20%). Our results, based on combined ...
IOP PUBLISHING LTD2021PUS3-related disorder: Report of a novel patient and delineation of the phenotypic spectrum
PUS3 encodes the pseudouridylate synthase 3, an enzyme catalyzing the formation of tRNA pseudouridine, which plays a critical role in tRNA structure, function, and stability. Biallelic pathogenic variants of PUS3 have been previously associated with severe ...
WILEY2021Defect engineered nanostructured LaFeO3 photoanodes for improved activity in solar water oxidation
Kevin Sivula, Mounir Driss Mensi, Liang Yao, Nestor Guijarro Carratala, Yongpeng Liu, Xavier Pereira Da Costa
LaFeO3 (LFO) is recognized as a candidate material for solar water oxidation, but its photoelectrochemical response remains modest and stagnant. With the aim of advancing LFO photoanodes for the oxygen evolution reaction (OER), here, a nanorod array-type e ...
2021Finite-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 ...
2020Identifying and Tracking Defects in Dynamic Supramolecular Polymers
Michele Ceriotti, Piero Gasparotto
A central paradigm of self-assembly is to create ordered structures starting from molecular monomers that spontaneously recognize and interact with each other via noncovalent interactions. In recent years, great efforts have been directed toward perfecting ...
AMER CHEMICAL SOC2020GaAs nanoscale membranes: prospects for seamless integration of III-Vs on silicon
Anna Fontcuberta i Morral, Gözde Tütüncüoglu, Martin George Friedl, Luca Francaviglia, Vladimir Dubrovskii, Nicholas Paul Morgan, Sara Marti Sanchez, Andres Maria Raya Bejarano
The growth of compound semiconductors on silicon has been widely sought after for decades, but reliable methods for defect-free combination of these materials have remained elusive. Recently, interconnected GaAs nanoscale membranes have been used as templa ...
2020Energetics and cathode voltages of LiMPO4 olivines (M = Fe, Mn) from extended Hubbard functionals
Nicola Marzari, Matteo Cococcioni
Transition-metal compounds pose serious challenges to first-principles calculations based on density functional theory (DFT), due to the inability of most approximate exchange-correlation functionals to capture the localization of valence electrons on thei ...
AMER PHYSICAL SOC2019Ab initio thermodynamics of liquid and solid water
Michele Ceriotti, Bingqing Cheng, Edgar Albert Engel
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...
NATL ACAD SCIENCES2019Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair
Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis
To assess the effect of an 8-oxoguanine (8OG) defect base on the vertical ionization energies (VIEs) and electron affinities (VEAs) of DNA, density functional theory calculations were carried out for native and defect DNA bases and nucleotides, as well as ...
2019