Negatively charged nitrogen vacancy (NV) center in diamond is the representative solid state defect qubit for quantum information science, offering long coherence time at room temperature. To achieve high sensitivity and spatial resolution, shallow NV centers near the surface are preferred. However, a shallow NV center suffers from surface states and spin noise that reduce the photostability and coherence time. In this work, we systematically study the NV center in the recently reported two-dimensional diamond, known as diamane, using first-principles calculations. We show that the quantum confinement in finite-layer diamane, with appropriate surface passivation, could significantly modify the band structure. In particular, we identify oxygen surface termination capable of hosting a NV center in diamane while optimizing photostability compared to bulk diamond. Furthermore, a layer-dependent NV center demonstrates a tunable zero-phonon line and suppressed phonon side band, while retaining long coherence time. These findings highlight the need to account for the finite-size effects in tuning qubit properties and to develop mitigation strategies that preserve the optical-magneto properties of qubit in nanostructured hosts. Our findings highlight diamane as a promising platform for NV-based quantum information processing with improved optical properties and stability.

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• First-principles calculations
• NV centers
• Diamond structure
• Electronic structure
• Layered semiconductors
• Qubits
• Wide band gap systems