Database of semiconductor point-defect properties for applications in quantum technologies

TL;DR

This work provides a comprehensive database of over 50,000 semiconductor point defects, highlighting potential candidates for quantum technologies like spin qubits and single-photon sources, and making the data publicly accessible.

Contribution

The paper introduces a high-throughput computational database of semiconductor point defects with detailed properties relevant to quantum applications, including many new candidate defects.

Findings

Identified 2331 stable defects in silicon.

Discovered numerous optically bright telecom spin qubit candidates.

Provided an open-access database for defect properties.

Abstract

Solid-state point defects are attracting increasing attention in the field of quantum information science, because their localized states can act as a spin-photon interface in devices that store and transfer quantum information, which have been used for applications in quantum computing, sensing, and networking. In this work we have performed high-throughput calculations of over 50,000 point defects in various semiconductors including diamond, silicon carbide, and silicon. Focusing on quantum applications, we characterize the relevant optical and electronic properties of these defects, including formation energies, spin characteristics, transition dipole moments, zero-phonon lines. We find 2331 composite defects which are stable in intrinsic silicon, which are then filtered to identify many new optically bright telecom spin qubit candidates and single-photon sources. All computed results and relaxed defect structures are made publicly available online at quantumdefects.com, a living database of defect characteristics which will be continually expanded with new defects and properties, and will enable researchers to select defects tailored to their applications.