Two-Dimensional Materials as Hosts for Spin Qubits

Discovering novel qubit host materials will help the design of quantum devices with specific functionalities. An important feature of a qubit is its coherence time, which depends on the host material and the magnetic noise induced by the nuclear spin environment of the qubit. Two-dimensional (2D) materials are particularly attractive candidates to host spin qubits due to their inherently lower nuclear spin densities than three-dimensional solids [1]. Yet, they require a suitable substrate which may affect the coherence time of the spin defect [2]. In our work, we develop a computational strategy to search for spin defects with long coherence time T₂ in 2D hosts. By integrating the PyCCE code [3] into a high-throughput computational workflow, we build a generalizable infrastructure to screen any group of materials for future qubit hosts. We also identify appropriate substrate materials that can maintain good qubit coherence in the 2D hosts, extending the results of the workflow towards experimental realization.
The work is funded by MICCoM, a computational materials science center funded by DOE/BES.
[1] M. Ye, H. Seo, and G. Galli, npj. Comput. Mater. 44, 5 (2019); [2] M. Onizhuk and G. Galli, Appl. Phys. Lett. 118, 154003 (2021); [3] M. Onizhuk and G. Galli, Adv. Theory Simul. 4, 2100254 (2021).