高通量搜索二维材料中具有窄发射线的三重态点缺陷
High-throughput search for triplet point defects with narrow emission lines in 2D materials
AI总结：
本文通过第一性原理高通量工作流程筛选5388个二维材料点缺陷，识别596个三重态缺陷并计算关键自旋与发光性质，发现多种窄发射线候选自旋缺陷。
摘要：
我们采用第一性原理计算工作流程，在宽禁带二维（2D）晶体中筛选光学可访问的高自旋点缺陷。从包含十种此前已合成的二维主体材料中的本征与外禀、单缺陷与双缺陷在内的5388个点缺陷初始集合出发，我们识别出596个具有三重态基态的缺陷。对于这些缺陷，我们计算了缺陷形成能、超精细（HF）耦合以及零场分裂（ZFS）张量。对于39个表现出特别低的Huang-Rhys因子的三重态跃迁，我们计算了完整的光致发光（PL）光谱。我们的方法揭示了许多具有窄PL线形且发射频率覆盖宽光谱范围的新型自旋缺陷。大多数缺陷位于六方BN中，我们将其归因于其高刚度，但在MgI2、MoS2、MgBr2和CaI2中也发现了一些缺陷。作为具体例子，我们提出MoS2中的vSMoS0和NiSMoS0缺陷是具有潜力的候选者，可应用于磁场传感器和量子信息技术。所有数据将在开放获取数据库QPOD中提供。
英文摘要：
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an initial set of 5388 point defects, comprising both intrinsic and extrinsic, single and double defects in ten previously synthesised 2D host materials, we identify 596 defects with a triplet ground state. For these defects, we calculate the defect formation energy, the hyperfine (HF) coupling, and the zero-field splitting (ZFS) tensors. For 39 triplet transitions exhibiting particularly low Huang-Rhys factors, we calculate the full photo-luminescence (PL) spectrum. Our approach reveals many new spin defects with narrow PL line shapes and emission frequencies covering a broad spectral range. Most of the defects are hosted in hexagonal BN, which we ascribe to its high stiffness, but some are also found in MgI2, MoS2, MgBr2 and CaI2. As specific examples, we propose the defects vSMoS0 and NiSMoS0 in MoS2 as interesting candidates with potential applications to magnetic field sensors and quantum information technology. All the data will be made available in the open access database QPOD.
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