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research article

Band offsets at the Ge/GeO2 interface through hybrid density functionals

Broqvist, P.  
•
Binder, J. F.  
•
Pasquarello, Alfredo  
2009
Applied Physics Letters

Band offsets of the Ge/GeO2 interface are calculated through a hybrid density functional scheme. We first generate a model of disordered GeO2 through ab initio molecular dynamics to describe the oxide component. For addressing the interface, we then consider an atomistic model in which amorphous GeO2 is connected to crystalline Ge through a suboxide transition region showing regular structural parameters. The band offsets are obtained through the application of an alignment scheme, which reproduces the experimental band gaps of the interface components. The calculated valence band offset of 3.7 eV favors the low-energy side of the range of measured offsets.

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Type
research article
DOI
10.1063/1.3116612
Web of Science ID

WOS:000265083700024

Author(s)
Broqvist, P.  
Binder, J. F.  
Pasquarello, Alfredo  
Date Issued

2009

Publisher

AIP American Institute of Physics

Published in
Applied Physics Letters
Volume

94

Issue

14

Article Number

141911

Subjects

ab initio calculations

•

density functional theory

•

electronic density of states

•

elemental semiconductors

•

energy gap

•

germanium

•

germanium compounds

•

molecular dynamics method

•

semiconductor-insulator boundaries

•

Molecular-Dynamics

•

Pseudopotentials

•

Exchange

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43550
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