Publications associées à Liaison pendante

Stability of valence alternation pairs across the substoichiometric region at Ge/GeO2 interfaces

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Through hybrid density functional calculations, we compare the Ge-Ge bond energy with the formation energy of a valence alternation pair as the O concentration varies across the Ge/GeO2 interface. First, hole trapping energies are calculated for three atom ...

2012

First principles study of electronic and structural properties of the Ge/GeO2 interface

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

The electronic and structural properties of the Ge/GeO2 interface are addressed through a density functional simulation scheme which includes the use of hybrid functionals for achieving accurate band gaps, band offsets and defect levels. The present work d ...

2012

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

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

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

We introduce a theoretical scheme to study defect energy levels and band alignments at semiconductor-oxide interfaces. The scheme relies on hybrid functionals to overcome the band gap underestimation typically achieved with semilocal density functionals. F ...

2010

Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study

Alfredo Pasquarello, Peter Broqvist, Philipp Dahinden

The defect levels of the nitrogen dangling bond at the Si/SiO2 interface are determined through a density-functional approach. The composition grading at the interface is modeled through crystalline and amorphous models of stoichiometric SiO2, nitrided SiO ...

2010

Internal electric field and fill factor of amorphous silicon (a-Si:H) solar cells

Arvind Shah, Matthieu Despeisse, Michael Elias Stückelberger, Fanny Sculati-Meillaud

The electric field E within the i-layer of hydrogenated amorphous silicon (a-Si:H) solar cells strongly affects the cell performances, and, specifically, the fill factor FF. It governs the drift length Ldrift = μτE which is the crucial parameter limiting c ...

Ieee Service Center, 445 Hoes Lane, Po Box 1331, Piscataway, Nj 08855-1331 Usa2010

Dangling bond charge transition levels in AlAs, GaAs, and InAs

Alfredo Pasquarello, Hannu-Pekka Komsa

Charge transition levels of dangling bonds in III-V semiconductors (AlAs, GaAs, and InAs) are determined via hybrid density-functional calculations. In GaAs, the Ga and As levels are found at 0.28 eV below the conduction band and at 0.16 eV above the valen ...

American Institute of Physics2010

Electron trapping in substoichiometric germanium oxide

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Model structures of substoichiometric germanium oxide generated by ab initio molecular dynamics reveal a rich variety of bonding configurations, including threefold coordinated Ge and O atoms which correspond to valence alternation pairs. A sizable fractio ...

American Institute of Physics2010

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Liaison pendante

Stability of valence alternation pairs across the substoichiometric region at Ge/GeO2 interfaces

First principles study of electronic and structural properties of the Ge/GeO2 interface

Intrinsic defects in GaAs and In GaAs through hybrid functional calculations

Large Micromirror Array Based on a Scalable Technology for Astronomical Instrumentation

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

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study

Internal electric field and fill factor of amorphous silicon (a-Si:H) solar cells

Dangling bond charge transition levels in AlAs, GaAs, and InAs

Electron trapping in substoichiometric germanium oxide

Graph Chatbot

Chattez avec Graph Search

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

Intrinsic defects in GaAs and In GaAs through hybrid functional calculations

A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces

First principles study of electronic and structural properties of the Ge/GeO2 interface

Charge transition levels of nitrogen dangling bonds at Si/SiO2 interfaces: A first-principles study

Electron trapping in substoichiometric germanium oxide

Large Micromirror Array Based on a Scalable Technology for Astronomical Instrumentation

Stability of valence alternation pairs across the substoichiometric region at Ge/GeO2 interfaces

Internal electric field and fill factor of amorphous silicon (a-Si:H) solar cells

Dangling bond charge transition levels in AlAs, GaAs, and InAs