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

Author(s)

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

Abstract

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(s)

Computational Materials Physics

External organisation(s)

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

Journal

Physical Review B

Volume

No. of pages

ISSN

1098-0121

DOI

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

Publication date

10-2013

Peer reviewed

Yes

Austrian Fields of Science 2012

103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103036 Theoretical physics

Keywords

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