Publications related to Alignment of hydrogen-related defect levels at the Si-SiO2 interface

Defect levels of dangling bonds in silicon and germanium through hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

Defect levels of dangling bonds in silicon and germanium are determined within their respective band gaps through the use of hybrid density functionals. To validate our approach, we first considered the dangling bond in silicon finding two well-separated d ...

2008

Charge state of the O-2 molecule during silicon oxidation through hybrid functional calculations

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

We study the charge state of the diffusing O-2 molecule during silicon oxidation through hybrid functional calculations. We calculate charge-transition levels of O-2 in bulk SiO2 and use theoretical band offsets to align these levels with respect to the Si ...

2008

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

Alfredo Pasquarello, Audrius Alkauskas

We compare defect energy levels of point defects in alpha-quartz using density functionals of different accuracy: a standard generalized-gradient-approximation functional and a hybrid functional. The latter is known to improve the description of band gaps ...

2007

Electronic structure at realistic Si(100)-SiO2 interfaces

Alfredo Pasquarello, Angelo Bongiorno

We study the interfacial electronic properties of a model Si-SiO2-Si structure which is intended to simulate the substrate-oxide-polysilicon stack in metal-oxide-semiconductor devices. The structural properties of this model are shown to match closely thos ...

2004

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Alignment of hydrogen-related defect levels at the Si-SiO2 interface

Defect levels of dangling bonds in silicon and germanium through hybrid functionals

Charge state of the O-2 molecule during silicon oxidation through hybrid functional calculations

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz

Proton-induced fixed positive charge at the Si(100)-SiO2 interface

Electronic structure at realistic Si(100)-SiO2 interfaces

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Defect levels of dangling bonds in silicon and germanium through hybrid functionals

Proton-induced fixed positive charge at the Si(100)-SiO2 interface

Charge state of the O-2 molecule during silicon oxidation through hybrid functional calculations

Electronic structure at realistic Si(100)-SiO2 interfaces

Effect of improved band-gap description in density functional theory on defect energy levels in alpha-quartz