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beta-Si3N4(0001)/Si(111) interface: Phosphorus defects, valence band offsets, and their role of passivating the interface states

Autor(en)

E. Flage-Larsen, O. M. Lovvik, C. M. Fang, G. Kresse

Abstrakt

This work investigates the β-Si3N4(0001)/Si(111)

interface based on a model with fully saturated interface bonds. The

charge transfer at the interface and band alignment are calculated. The

band alignment is corrected by GW0

calculations. Furthermore, we investigate how substitutional phosphorus

defects affect the electronic structure of the interface, in particular

how they saturate the interface states and modify the valence band

offsets.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

SINTEF The Foundation for Scientific and Industrial Research at the Norwegian Institute of Technology (NTH)

Journal

Physical Review B

Band

Anzahl der Seiten

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.88.165310

Publikationsdatum

10-2013

Peer-reviewed

ÖFOS 2012

103009 Festkörperphysik, 103015 Kondensierte Materie, 103025 Quantenmechanik, 103036 Theoretische Physik

Schlagwörter

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