defect qubit in a -phase monolayer
Phys. Rev. B 112, 085410 – Published 7 August, 2025
DOI: https://doi.org/10.1103/f7j4-mhnj
Abstract
The quantum properties of nitrogen-vacancy centers in diamond have laid the foundation for solid-state quantum bit (qubit) applications. However, as the demand for quantum computing and communication grows, the exploration of new materials has become essential. In recent years, two-dimensional (2D) materials have shown tremendous potential in qubit research due to their rich quantum phenomena, high tunability, and ease of integration. In this study, based on first-principles calculations, we propose that 2D -phase monolayer is an experimentally viable qubit host material. With an ultrawide band gap of 4.11 eV, monolayer exhibits phosphorus-oxygen defects that possess stable spin doublet and spin triplet ground states, which are preserved during optical excitation—a critical requirement for qubit functionality. Our calculations show that and defects are stable within a Fermi level range of 0 to 2.88 eV. Their zero-phonon lines (ZPL) of 0.65 and 0.52 eV, respectively, fall within the infrared region, making them suitable for optical detection and microwave control. The dimensional reduction in 2D monolayer is predicted to weaken the hyperfine interaction, improving qubit performance. The defect centers in provide a promising solution for solid-state qubit applications. Future experimental studies are expected to validate these theoretical predictions, offering important support for the advancement of quantum computing and communication technologies.