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

7Citations
Citations of this article
12Readers
Mendeley users who have this article in their library.

This article is free to access.

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.

References Powered by Scopus

Generalized gradient approximation made simple

173728Citations
N/AReaders
Get full text

QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials

24558Citations
N/AReaders
Get full text

Advanced capabilities for materials modelling with Quantum ESPRESSO

6386Citations
N/AReaders
Get full text

Cited by Powered by Scopus

Manipulating Single-Photon Emission from Point Defects in Diamond and Silicon Carbide

32Citations
N/AReaders
Get full text

Characterization methods for defects and devices in silicon carbide

30Citations
N/AReaders
Get full text

Resolving Jahn-Teller induced vibronic fine structure of silicon vacancy quantum emission in silicon carbide

4Citations
N/AReaders
Get full text

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Cite

CITATION STYLE

APA

Bathen, M. E., Vines, L., & Coutinho, J. (2020). First-principles calculations of Stark shifts of electronic transitions for defects in semiconductors: The Si vacancy in 4H-SiC. Journal of Physics Condensed Matter, 33(7). https://doi.org/10.1088/1361-648X/abc804

Readers' Seniority

Tooltip

PhD / Post grad / Masters / Doc 6

75%

Researcher 2

25%

Readers' Discipline

Tooltip

Materials Science 3

38%

Chemistry 2

25%

Physics and Astronomy 2

25%

Engineering 1

13%

Save time finding and organizing research with Mendeley

Sign up for free