Ab-initio investigation of Er3+ defects in tungsten disulfide
Ab-initio investigation of Er3+ defects in tungsten disulfide
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DOI：
10.1016/j.commatsci.2021.111041
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发表时间：
2021-11
影响因子：
3.3
通讯作者：
Gabriel I. L'opez-Morales;A. Hampel;G. López;V. Menon;Johannes Flick;C. Meriles
中科院分区：
文献类型：
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作者：
Gabriel I. L'opez-Morales;A. Hampel;G. López;V. Menon;Johannes Flick;C. Meriles
我们使用密度泛函理论（DFT）来探讨单层WS 2中ErW点缺陷的物理性质。我们的计算表明，电子本地化在与钨空位（VW）和在Er 3+离子网站，即使在超电池中的净负电荷的存在下，在悬空键。该系统具有一组间隙内的缺陷状态，其中一些是让人想起那些存在于孤立的Er 3+离子。在这两种情况下，杂交水平都很低，即，轨道表现出强的Er或W特征。通过计算吸收光谱随波长的变化，我们发现了一系列的跃迁，其中一个可能与在其它基质中观察到的Er 3 + 4 I15/2→ 4 I13/2跃迁一致。结合自旋活性核的低本征浓度以及宿主的二维性质，这些性质揭示了Er：WS 2作为实现自旋量子位的潜在平台，该自旋量子位随后可以与其他纳米级光电器件集成。
We use density functional theory (DFT) to explore the physical properties of an ErWpoint defect in monolayer WS2. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy (VW) and at the Er3+ion site, even in the presence of a net negative charge in the supercell. The system features a set of intra-gap defect states, some of which are reminiscent of those present in isolated Er3+ions. In both instances, the level of hybridization is low, i.e., orbitals show either strong Er or W character. Through the calculation of the absorption spectrum as a function of wavelength, we identify a broad set of transitions, including one possibly consistent with the Er3+ 4I15/2→4I13/2observed in other hosts. Combined with the low native concentration of spin-active nuclei as well as the two-dimensional nature of the host, these properties reveal Er:WS2as a potential platform for realizing spin qubits that can be subsequently integrated with other nanoscale optoelectronic devices.