Identifying candidate hosts for quantum defects via data mining

Abstract

Atom-like defects in solid-state hosts are promising candidates for the development of quantum information systems, but despite their importance, the host substrate/defect combinations currently under study have almost exclusively been found serendipitously. Here we systematically evaluate the suitability of host materials by applying a combined four-stage data mining and manual screening process to all entries in the Materials Project database, with literature-based experimental confirmation of band gap values. We identify a total of 541 viable hosts (16 unary and 74 binary) for quantum defect introduction and potential use in quantum information systems. This represents a significant (99.57%) reduction from the total number of known inorganic phases, and the application of additional selection criteria for specific applications will reduce their number even further. The screening principles outlined may easily be applied to previously unrealized phases and other technologically important materials systems.

Color Centers in Semiconductors for Quantum Applications : A High-Throughput Search of Point Defects in SiC

“…If one stays within the realm of semiconductor materials for quantum applications or qubits, many relevant host materials have been suggested. [125] In Ref. 125, the authors reduce 100 000+ candidates down to 541 host materials suitable for quantum devices.…”

“…[125] In Ref. 125, the authors reduce 100 000+ candidates down to 541 host materials suitable for quantum devices. Even with the limitation of using the PBE functional in ADAQ, there are still 288 host 56 CHAPTER 6.…”

Photon emission correlation spectroscopy as an analytical tool for quantum defects

“…Inspired by the well-known examples of quantum dots [15,16] and diamond color centers [17,18], the list of established quantum defect systems has grown to include defects in silicon carbide [19][20][21], emitters in layered materials [22] such as hexagonal boron nitride [23] and transition metal dichalcogenides [24], and rare-earth ions [25]. Most solid-state defect systems remain unexplored, however, and many promise potential advantages for quantum-information applications in terms of scalability, device integration, optical properties, spin properties, and quantum coherence [2,3,26]. In each case, controlling and harnessing a defect's quantum properties requires a detailed understanding of its electronic structure as well as its optical and spin dynamics, presenting formidable obstacles for efficient experimental or theoretical characterization.…”

Efficient Analysis of Photoluminescence Images for the Classification of Single-Photon Emitters

“…There is no known ideal SPE system for all quantum applications, and even those that are suited for particular applications still come with trade-offs in their optical or material properties [25]. Improved SPE may emerge from the engineering of known systems or the discovery of new defects predicted by machine learning and ab initio calculations [26,27]. Many materials are mostly unexplored for SPE or in the initial stages of SPE investigation, including zinc sulfide [28], zinc oxide [29], titanium dioxide [30], gallium nitride [31], and colloidal quantum dots [32].…”