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arXiv:1605.04252 · Physical review. B./Physical review. B

Microscopic modeling of the effect of phonons on the optical properties of solid-state emitters

Ariel Norambuena, Sebastián A. Reyes, José Mejía-López, Ádám Gali, Jeronimo R. Maze

Published Oct 18, 2016• 27 citations
arXivHTMLPDF

Abstract

Understanding the effect of vibrations in optically active nanosystems is crucial for successfully implementing applications in molecular-based electro-optical devices, quantum information communications, single photon sources, and fluorescent markers for biological measurements. Here, we present a first-principles microscopic description of the role of phonons on the isotopic shift presented in the optical emission spectrum associated to the negatively charged silicon-vacancy color center in diamond. We use the spin-boson model and estimate the electron-phonon interactions using a symmetrized molecular description of the electronic states and a force-constant model to describe molecular vibrations. Group theoretical arguments and dynamical symmetry breaking are presented in order to explain the optical properties of the zero-phonon line and the isotopic shift of the phonon sideband.

DOI
10.1103/physrevb.94.134305

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Understanding the effect of vibrations in optically active nanosystems is crucial for successfully implementing applications in molecular-based electro-optical devices, quantum information communications, single photon sources, and fluorescent markers for biological measurements. Here, we present a first-principles microscopic description of the role of phonons on the isotopic shift presented in the optical emission spectrum associated to the negatively charged silicon-vacancy color center in diamond. We use the spin-boson model and estimate the electron-phonon interactions using a symmetrized molecular description of the electronic states and a force-constant model to describe molecular vibrations. Group theoretical arguments and dynamical symmetry breaking are presented in order to explain the optical properties of the zero-phonon line and the isotopic shift of the phonon sideband.
The negatively charged nitrogen-vacancy (N-V(-)) color center in diamond is an important solid-state single photon source for applications to quantum communication and distributed quantum computation. Its full usefulness relies on sufficient radiative emission of the optical photons which requires realizable control to enhance emission into the zero-phonon line (ZPL) but until now is still a challenge. Detailed understanding of the associated excitation process would be of essential importance for such objective. Here we report a theoretical work that probes the spin-conserving optical excitation of the N-V(-) center. Using density-functional-theory (DFT) calculations, we find that the ZPL and the phonon-side band (PSB) depend sensitively on the axial strain of the system. Besides, we find a relatively small PSB appearing at about 100 GPa in the emission spectrum at low temperatures, which provides a means to enhance the coherent emission of the N-V(-) center in quantum optical networks.
The silicon-vacancy (SiV) color center in diamond is a solid-state single photon emitter and spin quantum bit suited as a component in quantum devices. Here, we show that SiV centers in nanodiamonds exhibit a strongly inhomogeneous distribution with regard to the center wavelengths and linewidths of the zero-phonon-line (ZPL) emission at room temperature. We find that the SiV centers separate in two clusters: one group exhibits ZPLs with center wavelengths within a narrow range ≈730–742 nm and broad linewidths between 5 and 17 nm, whereas the second group comprises a very broad distribution of center wavelengths between 715 and 835 nm, but narrow linewidths from below 1 up to 4 nm. Supported by ab initio Kohn–Sham density functional theory calculations we show that the ZPL shifts of the first group are consistently explained by strain in the diamond lattice. Further, we suggest, that the second group showing the strongly inhomogeneous distribution of center wavelengths might be comprised of a new class of silicon-related defects. Whereas single photon emission is demonstrated for defect centers of both clusters, we show that emitters from different clusters show different spectroscopic features such as variations of the phonon sideband spectra and different blinking dynamics.
The silicon-vacancy centre ( ) in diamond has exceptional spectral properties for single-emitter quantum information applications. Most of the fluorescence is concentrated in a strong zero phonon line (ZPL), with a weak phonon sideband extending for 100 nm that contains several clear features. We demonstrate that the ZPL position can be used to reliably identify the silicon isotope present in a single centre. This is of interest for quantum information applications since only the 29 Si isotope has nuclear spin. In addition, we show that the sharp 64 meV phonon peak is due to a local vibrational mode of the silicon atom. The presence of a local mode suggests a plausible origin of the measured isotopic shift of the ZPL.
Abstract The silicon-vacancy centre ( ) in diamond has exceptional spectral properties for single-emitter quantum information applications. Most of the fluorescence is concentrated in a strong zero phonon line (ZPL), with a weak phonon sideband extending for 100 nm that contains several clear features. We demonstrate that the ZPL position can be used to reliably identify the silicon isotope present in a single centre. This is of interest for quantum information applications since only the 29Si isotope has nuclear spin. In addition, we show that the sharp 64 meV phonon peak is due to a local vibrational mode of the silicon atom. The presence of a local mode suggests a plausible origin of the measured isotopic shift of the ZPL.
Color centers in diamond have emerged as leading solid-state ``artificial atoms'' for a range of quantum technologies, from quantum sensing to quantum networks. Concerted research activities are now underway to identify new color centers that combine stable spin and optical properties of the nitrogen vacancy (${\mathrm{NV}}^{\ensuremath{-}}$) with the spectral stability of the silicon vacancy (${\mathrm{SiV}}^{\ensuremath{-}}$) centers in diamond, with recent research identifying other group-IV color centers with superior properties. In this paper, we investigate a class of diamond quantum emitters from first principles, the group-III color centers, which we show to be thermodynamically stable in a spin-1, electric-field-insensitive structure. From ab initio electronic structure methods, we characterize the product Jahn-Teller (pJT) effect present in the excited-state manifold of these group-III color centers, where we capture symmetry-breaking distortions associated with strong electron-phonon coupling. These predictions can guide experimental identification of group-III vacancy centers and their use in applications in quantum information science and technology.
The silicon-vacancy (SiV) and nitrogen-vacancy (NV) centers in diamond are commonly regarded as prototypical defects for solid-state quantum information processing. Here, we show that when silicon and nitrogen are simultaneously introduced into the diamond lattice, these defects can strongly interact and form larger complexes. Nitrogen atoms strongly bind to Si and SiV centers, and complex formation can occur. Using a combination of hybrid density functional theory and group theory, we analyze the electronic structure and provide various useful physical properties, such as hyperfine structure, quasilocal vibrational modes, and a zero-phonon line, to enable experimental identification of these complexes. We demonstrate that the presence of substitutional silicon adjacent to nitrogen significantly shifts the donor level toward the conduction band, resulting in an activation energy for the SiN center that is comparable to phosphorus. We also find that the neutral SiNV center is of particular interest due to its photon emission at $\ensuremath{\sim}1530\phantom{\rule{0.28em}{0ex}}\mathrm{nm}$, which falls within the CCC band of telecom wavelengths and its paramagnetic nature. In addition, the optical transition associated with the SiNV0{\mathrm{SiNV}}^{0}SiNV0 color center exhibits very small electron-phonon coupling (Huang-Rhys factor = 0.78) resulting in high quantum efficiency (Debye-Waller factor = 46%) for single-photon emission. These features render this new center very attractive for a potential application in scalable quantum telecommunication networks.