Publications associées à Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study

Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

Charge transition levels of the As-As dimer defect at the InGaAs/Al2O3 interface are determined through density-functional calculations. At variance with the GaAs/Al2O3 interface where this defect gives rise to states within the band gap, its defect levels ...

Elsevier2013

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

The energy levels of the As-As dimer defect at GaAs/oxide interfaces are accurately determined within a hybrid functional scheme and aligned with respect to the GaAs band gap. An As-As dimer is constructed at a model interface between GaAs and kappa-Al2O3, ...

American Institute of Physics2013

Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory

Alfredo Pasquarello, Wei Chen

We demonstrate the correspondence between charge transition levels of localized point defects in hybrid density functional theory and in G(0)W(0) many-body perturbation theory. To achieve this correspondence, it is necessary to properly combine the treatme ...

American Physical Society2013

Intrinsic defects in GaAs and In GaAs through hybrid functional calculations

Alfredo Pasquarello, Hannu-Pekka Komsa

Vacancies, antisites, and dangling bonds in GaAs and In0.5Ga0.5As are studied through hybrid density functionals. The As antisite is found to have a low formation energy in As-rich conditions and defect levels at mid-gap in correspondence of experimental d ...

2012

Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals

Alfredo Pasquarello, Hannu-Pekka Komsa

Hybrid density functional calculations and atomistic models are used to study point defects in III-V compounds. We first study dangling-bonds in InxGa1-xAs. In GaAs, the cation dangling-bond levels are found in the upper part of the band gap, but they are ...

Elsevier2011

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas, Fabien Devynck

We calculate charge transition levels of various defects at the SiC/SiO2 interface within a scheme based on hybrid density functionals, which accurately reproduce the involved band gaps and band offsets. The defect levels are first evaluated in bulk models ...

2011

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

Alfredo Pasquarello, Audrius Alkauskas

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well described in semilocal ...

2011

Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Using hybrid density functional calculations, we investigate possible origins for the large variation of band offsets measured at Ge/GeO2 interfaces. We consider atomistic model interfaces with both amorphous and crystalline oxides, in which the bond densi ...

Elsevier2011

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Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study

Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles study

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory

Intrinsic defects in GaAs and In GaAs through hybrid functional calculations

Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory

Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns

Electronic structure of Zn, Cu and Ni impurities in germanium

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Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles study

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

Correspondence of defect energy levels in hybrid density functional theory and many-body perturbation theory

Band-edge levels in semiconductors and insulators: Hybrid density functional theory versus many-body perturbation theory

Intrinsic defects in GaAs and In GaAs through hybrid functional calculations

Charge transition levels of carbon-, oxygen-, and hydrogen-related defects at the SiC/SiO2 interface through hybrid functionals

Band-edge problem in the theoretical determination of defect energy levels: The O vacancy in ZnO as a benchmark case

Electronic structure of Zn, Cu and Ni impurities in germanium

Identification of defect levels at InxGa1-xAs/oxide interfaces through hybrid functionals

Band offsets at Ge/GeO2 interfaces: Effect of different interfacial bonding patterns