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    PO defect qubit in a 1T-phase SnO2 monolayer

    Meiyang Yu1, Xiaobo Shi1,2, Wenjiang Gao1, Huabing Yin1,*, and Cuihuan Geng3,†

    • 1Institute for Computational Materials Science, Joint Center for Theoretical Physics, Henan Key Laboratory of High Efficiency Energy Conversion Science and Technology, and Henan International Joint Laboratory of New Energy Materials and Devices, School of Physics and Electronics, Henan University, Kaifeng 475004, China
    • 2School of Computer and Artificial Intelligence, Henan Finance University, Zhengzhou 450046, China
    • 3School of Chemical and Environmental Engineering, Anyang Institute of Technology, Anyang 455000, China

    • *Contact author: yhb@henu.edu.cn
    • †Contact author: chgeng@ayit.edu.cn

    Phys. Rev. B 112, 085410 – Published 7 August, 2025

    DOI: https://doi.org/10.1103/f7j4-mhnj

    Abstract

    The quantum properties of nitrogen-vacancy (NV−) 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 1T-phase SnO2 monolayer is an experimentally viable qubit host material. With an ultrawide band gap of 4.11 eV, 1T−SnO2 monolayer exhibits phosphorus-oxygen (PO) defects that possess stable spin doublet (S=1/2) and spin triplet (S=1) ground states, which are preserved during optical excitation—a critical requirement for qubit functionality. Our calculations show that PO0 and PO+1 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 1T−SnO2 monolayer is predicted to weaken the hyperfine interaction, improving qubit performance. The PO defect centers in SnO2 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.

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