第一性原理研究MoS2/VS2横向异质结的磁性及其调控
First-Principles Study of the Modulation of Magnetism of MoS2/VS2 Lateral Heterostructures
摘要: 过渡金属硫化物具有多样化的物理化学性质，是十分具有应用潜力的二维材料，尤其是MoS2备受关注，但单层MoS2无本征磁性很大程度上限制了其应用，构建异质结是调控MoS2磁性的可行方法之一。本文采用基于密度泛函理论的第一性原理计算研究了横向MoS2/VS2异质结的原子结构和磁性以及其本征空位(Mo、V和S空位)对其磁性的影响规律。我们的DFT+U计算表明MoS2/VS2横向异质结界面处的原子有较大的驰豫，且MoS2/VS2异质结为磁性半金属。本征空位能一定程度上改变MoS2/VS2异质结的磁性，其中Mo空位和V空位的存在使得MoS2/VS2异质结变为磁性金属，S空位使MoS2/VS2异质结超胞的总磁矩增加了 2.0 μ B ，Mo空位和V空位分别使MoS2/VS2异质结超胞的总磁矩降低了 3.79 μ B 和 2.96 μ B 。
Abstract: Transition metal dichalcogenides (TMDs) exhibit diverse physical and chemical properties, making them highly promising two-dimensional materials for various applications. In particular, MoS₂ has attracted significant attention, but its lack of intrinsic magnetism largely limits its utility. Heterostructures may serve as a potential method to modulate the magnetic properties of MoS₂. The atomic structures and magnetic properties of MoS2/VS2 lateral heterostructure, together with the modulation effects of intrinsic vacancies (Mo, V, and S vacancies) on the magnetism of MoS2/VS2 lateral heterostructure have been investigated by means of first-principles calculations based on density functional theory (DFT) in this study. Our calculations reveal that the atoms located at the interfacial sites possess more significant relaxation compared with those far from interface and MoS2/VS2 heterostructure was predicted to be a half metal based on our DFT + U calculation. The magnetism of MoS2/VS2 heterostructure can be modulated by intrinsic vacancies. Both Mo vacancy and V vacancy can induce the transform of MoS2/VS2 heterostructure from half metal to metal, and reduce the total magnetic moments of the supercell by 3.79 μ B and 2.96 μ B , respectively. S vacancies increase the total magnetic moment of the supercell by 2.0 μ B .
文章引用：赵子豪, 黄敏. 第一性原理研究MoS2/VS2横向异质结的磁性及其调控[J]. 物理化学进展, 2025, 14(3): 512-522. https://doi.org/10.12677/japc.2025.143048

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