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IOP Publishing, Journal of Physics: Condensed Matter, 7(33), p. 075502, 2020

DOI: 10.1088/1361-648x/abc804

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First-principles calculations of Stark shifts of electronic transitions for defects in semiconductors: The Si vacancy in 4H-SiC

Journal article published in 2020 by Marianne Etzelmüller Bathen ORCID, Lasse Vines ORCID, Jose Coutinho ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Abstract Point defects in solids are promising single-photon sources with application in quantum sensing, computing and communication. Herein, we describe a theoretical framework for studying electric field effects on defect-related electronic transitions, based on density functional theory calculations with periodic boundary conditions. Sawtooth-shaped electric fields are applied perpendicular to the surface of a two-dimensional defective slab, with induced charge singularities being placed in the vacuum layer. The silicon vacancy (V Si) in 4H-SiC is employed as a benchmark system, having three zero-phonon lines in the near-infrared (V1, V1′ and V2) and exhibiting Stark tunability via fabrication of Schottky barrier or p-i-n diodes. In agreement with experimental observations, we find an approximately linear field response for the zero-phonon transitions of V Si involving the decay from the first excited state (named V1 and V2). However, the magnitude of the Stark shifts are overestimated by nearly a factor of 10 when comparing to experimental findings. We discuss several theoretical and experimental aspects which could affect the agreement.