Publications by Jan Felix Binder

Minimum energy path and atomistic mechanism of the elementary step in oxygen diffusion in silicon: A density-functional study

Using a density-functional scheme, we study the migration of a single O atom in a (110) plane between two adjacent bond-center sites in bulk Si. The minimum energy migration path is found through the nudged elastic band method within a generalized gradient ...

American Physical Society2014

Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder, Hannu-Pekka Komsa

The Ge core-level shift across the Ge/GeO2 interface is determined within semilocal and hybrid density functional schemes. We first assess the accuracy achieved within these theoretical frameworks by comparing calculated and measured core-level shifts for ...

2012

Electronic and Structural Properties of the Ge/GeO2 Interface through Hybrid Functionals

Jan Felix Binder

The performance of silicon based microelectronic circuits reaches the end of the roadmap. New material systems are required for further improvements in speed and power consumption. Germanium is a possible candidate to substitute silicon for microelectronic ...

EPFL2012

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

Charge Trapping in Substoichiometric Germanium Oxide

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Electron and hole trapping in substoichiometric germanium oxides are investigated through the use of hybrid density functionals. We consider disordered model structures generated by Monte-Carlo bond switching and by ab initio molecular dynamics (MD). The M ...

2011

Electron density of states at Ge/oxide interfaces due to GeOx formation

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

An atomistic model of substoichiometric germanium oxide is generated through ab initio molecular dynamics. The resulting structure shows a predominance of threefold coordinated Ge and O atoms. We also generate substoichiometric models through bond-switchin ...

Elsevier2011

Band offsets at the Ge/GeO2 interface through hybrid density functionals (vol 94, 141911, 2009)

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

2011

Formation of substoichiometric GeOx at the Ge-HfO2 interface

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

The stability of oxygen vacancies across the Ge-HfO2 interface is studied through semilocal and hybrid density-functional calculations. On the semiconductor side, the formation energies are obtained for substoichiometric GeOx of varying x through the use o ...

American Institute of Physics2010

Electronic and structural properties at Ge/GeO2 interfaces: A density-functional investigation

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

The electronic and structural properties at the Ge/GeO2 interface are addressed through a density-functional simulation scheme, which includes the use of hybrid functionals for achieving defect levels and band gaps comparable to experiment. The present wor ...

Electrochemical Society Inc.2010

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