过渡金属掺杂 MoS2 单层的电子和磁性：第一性原理计算,Physica Status Solidi (B) - Basic Solid State Physics

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过渡金属掺杂 MoS2 单层的电子和磁性：第一性原理计算
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2023-04-27 , DOI: 10.1002/pssb.202200337
Dennis Boakye ₁ , Henry Martin ₁ , Linus K. Labik ₁ , Akyana Britwum ₁ , Oswald Nunoo ₁ , Van W. Elloh ₂ , Bright Kwakye-Awuah ₁ , Abu Yaya ₃ , Eric K. K. Abavare ₁

Affiliation

Perdew-Burke-Ernzerhof 广义梯度近似 (GGA) 框架中的密度泛函理论，研究某些选定的过渡金属 (TM) 和稀土金属 (RE) 掺杂剂对二维钼的电子和磁性的影响报道了二硫化物（MoS _{2 ）单层。}结果表明，在富Mo条件下，将Ni和Cu掺入MoS _{2结构中是能量稳定的。}原始的MoS ₂单层的计算直接带隙为 1.70 eV，并且由于缺陷导致带隙显着减小。由于局域掺杂剂和最近邻 Mo 原子的紧密结合效应，观察到感应磁行为，磁矩范围在 0.82 至 3.00 μB_之间。一些掺杂剂导致

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自旋极化对于在磁性 MoS ₂纳米结构上设计自旋过滤器器件非常有用。

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Electronic and Magnetic Properties of Transition Metal-Doped MoS2 Monolayer: First-Principles Calculations

Density functional theory in the framework of generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof to investigate the effects of some selected transition metal (TM) and rare-earth metal (RE) dopants on the electronic and magnetic properties of a 2D molybdenum disulfide (MoS₂) monolayer is reported. The results demonstrate that it is energetically stable to incorporate Ni and Cu in MoS₂ structure under Mo-rich conditions. The pristine MoS₂ monolayer has a calculated direct bandgap of 1.70 eV and experiences significant reduction in the gap due to the defects. There is observed induced magnetic behavior due to the tight binding effect originating from the localized dopants and the nearest-neighbor Mo atoms, with magnetic moments ranging between 0.82 and 3.00 μ_B. Some of the dopants result in