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Newton

Computation-aided design of color centers for quantum information processing

Song Li, Ádám Gali, Bing Qiang Huang

Published Mar 3, 2026• 1 citation
Publisher

Abstract

Optically addressable point defects in semiconductors, such as the nitrogen-vacancy (NV) center in diamond, are promising candidates for quantum information processing. However, the NV center suffers from low emission efficiency in the zero-phonon line, a limitation that has motivated the development of alternative defect systems. Since exhaustive experimental discovery is impractical, recent advances have relied on computational methods to analyze defect parameters and design color centers with tailored properties. This perspective reviews recent progress in computational methods for the theoretical characterization of color centers, highlighting workflows and toolkits for their theoretical design, and discusses remaining challenges in the field.

DOI
10.1016/j.newton.2026.100432

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Optically addressable point defects in semiconductors, such as the nitrogen-vacancy (NV) center in diamond, are promising candidates for quantum information processing. However, the NV center suffers from low emission efficiency in the zero-phonon line, a limitation that has motivated the development of alternative defect systems. Since exhaustive experimental discovery is impractical, recent advances have relied on computational methods to analyze defect parameters and design color centers with tailored properties. This perspective reviews recent progress in computational methods for the theoretical characterization of color centers, highlighting workflows and toolkits for their theoretical design, and discusses remaining challenges in the field.
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Point defects in diamond, particularly nitrogen-vacancy (NV) centers, have emerged as powerful tools for a broad range of quantum technologies. These defects are promising candidates for quantum information science, serving as deterministic single-photon sources and solid-state quantum memories. They have also been employed as nanoscale quantum sensors to detect various physical quantities, including magnetic fields, electric fields, and temperature, owing to their long spin coherence time at room temperature. Development of these diamond-based quantum technologies has been rapidly boosted by a recent quantum leap in nanofabrication technologies for high-quality single-crystal diamond. Incorporating these color centers into diamond nanostructures with mature integrated photonics provides a promising route to build scalable and practical systems for quantum applications. This review discusses recent progress and challenges in the hybrid integration of diamond color centers on cutting-edge photonic platforms. Nitrogen-vacancy centers in diamond have emerged as powerful tools for a broad range of quantum technologies. This review discusses recent progress and challenges in the hybrid integration of diamond color centers on cutting-edge photonic platforms.
ABSTRACT Quantum computing leverages the principles of quantum mechanics to perform computations that are infeasible for classical computers. Color centers, which are point defects in a crystal lattice where vacancies in the lattice and/or an impurity atom replace a host atom, exhibit unique optical, electronic, and nuclear spin properties that make them suitable for quantum information and communication processing as well as for quantum computations with quantum memory. Among the color centers, nitrogen‐vacancy centers in diamond, the most developed, silicon vacancy (V Si ) centers in silicon carbide (SiC), and boron vacancy (V B ) centers in hexagonal boron nitride (hBN) have emerged as leading candidates. Diamond and SiC material hosts are particularly promising due to the long spin and photon coherence times, optical addressability, compatibility with various quantum operations, while SiC promises higher compatibility with scalable industrial fabrication processing, and 2D materials are better suited for hybrid photonics and electronics integration. This paper provides a detailed overview of the advantages, challenges, and recent advancements in using these color centers for quantum computing. In addition, it discusses other potential color centers of interest, such as silicon (SiV) and germanium (GeV) vacancies in diamond, tin vacancies (SnV) in diamond, chromium and nickel centers in diamond, and rare‐earth ions in host materials like yttrium orthosilicate and calcium fluoride. By understanding and utilizing the properties of these diverse color centers, researchers aim to develop more efficient, scalable, and versatile quantum computers, which could lead to hybrid quantum‐classical systems that combine the strengths of different platforms and potentially transform fields like cryptography, material science, drug discovery, and complex system simulations (climate modeling, fusion energy).
In the last decade atom-sized point defects in diamond, so called colour centres, have proven to be suitable systems for quantum information processing as well as quantum communication and sensing applications. Besides the wellknown nitrogen vacancy centre, the negatively charged silicon vacancy centre has recently proven to be a promising candidate due to its superior spectral properties such as narrow zero-phonon line widths and small phonon sidebands. In this feature article (article No.201700586) the authors summarize the center's electronic and optical properties as well as recent advances in controlling its quantum state using microwave as well as ultrafast all-optical control techniques which make it accessible for future quantum information processing applications. Moreover, the authors outline potential future experimental directions to improve the center's coherence time scale which so far is limited by phonon-induced decoherence. The cover picture shows an artistic representation of the silicon vacancy centre with its inversion-symmetric structure in a diamond crystal being addressed by an ultrashort laser pulse.
Abstract On the demand of single‐photon entangled light sources and high‐sensitivity probes in the fields of quantum information processing, weak magnetic field detection and biosensing, the nitrogen vacancy (NV) color center is very attractive and has been deeply and intensively studied, due to its convenience of spin initialization, operation, and optical readout combined with long coherence time in the ambient environment. Although the application prospect is promising, there are still some problems to be solved before fully exerting its characteristic performance, including enhancement of emission of NV centers in certain charge state (NV− or NV0), obtaining indistinguishable photons, and improving of collecting efficiency for the photons. Herein, the research progress in these issues is reviewed and commented on to help researchers grasp the current trends. In addition, the development of emerging color centers, such as germanium vacancy defects, and rare‐earth dopants, with great potential for various applications, are also briefly surveyed.