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

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

doi:10.1103/PhysRevB.88.165310

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

E. Flage-Larsen (Corresponding author), O. M. Lovvik, C. M. Fang, G. Kresse

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

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.

Original language	English
Article number	165310
Number of pages	10
Journal	Physical Review B
Volume	88
Issue number	16
DOIs	https://doi.org/10.1103/PhysRevB.88.165310
Publication status	Published - 18 Oct 2013

Austrian Fields of Science 2012

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

Keywords

INITIO MOLECULAR-DYNAMICS
SILICON SOLAR-CELLS
ELECTRONIC-STRUCTURE
NITRIDE
SPECTROSCOPY
SI(100)

Access to Document

10.1103/PhysRevB.88.165310

Cite this

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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.",

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AU - Fang, C. M.

AU - Kresse, G.

PY - 2013/10/18

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KW - INITIO MOLECULAR-DYNAMICS

KW - SILICON SOLAR-CELLS

KW - ELECTRONIC-STRUCTURE

KW - NITRIDE

KW - SPECTROSCOPY

KW - SI(100)

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DO - 10.1103/PhysRevB.88.165310

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