Strategies to search for two-dimensional materials with long spin qubit coherence time

Two-dimensional (2D) materials are rapidly emerging as versatile building blocks for next-generation quantum technologies. Their atomically thin nature allows for seamless integration with microelectronic and photonic platforms; in addition, for solid-state qubits, their reduced nuclear spin density enable long spin coherence time (T₂). Here, we present computational and theoretical strategies to discover and characterize 2D materials that can host spin qubits with long T₂. We develop a framework, AiiDA-PyCCE, to compute the coherence properties of qubit host materials in a high-throughput manner, enabling us to identify new 2D materials and substrates to host spin qubits. We also develop analytical models of T₂ for both 2D materials and heterostructures with 3D substrates, enabling even faster predictions of T₂. Our developments help advance our understanding of 2D platforms and related systems, such as Moiré materials, for qubit technologies.