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中国物理学会期刊

Ru掺杂对单层MoS2电子结构、磁性与光学性质的影响

Effects of Ru Doping on the Electronic Structure, Magnetic and Optical Properties of Monolayer MoS2

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  • 基于第一性原理计算,研究了本征单层MoS2及不同浓度钌(Ru)掺杂(替换Mo/S原子)体系的电子结构、磁性及光学性质。结果表明,本征MoS2为直接带隙半导体,带隙为1.724eV。Ru替换Mo时,带隙随掺杂浓度升高而减小,11.1%浓度下闭合,体系转变为弱磁性n型金属;Ru替换S时,带隙显著降低,25%浓度下发生金属性转变,磁矩随浓度增大,呈现自旋极化特征。态密度显示,Ru-Mo体系费米能级上移至导带;Ru-S体系费米能级附近引入杂质能级,降低电子跃迁能垒。磁性分析表明,Ru-Mo体系弱磁性源于载流子填充诱导的晶格极化,Ru-S体系强磁性源于Ru-4d与Mo-4d强轨道耦合导致的自旋劈裂。光学性质上,掺杂均增强可见-近红外光吸收、削弱紫外吸收;Ru-Mo体系低能区介电响应随浓度增大显著提升,特征峰蓝移,主要归因于自由载流子的Drude效应;Ru-S体系介电响应较弱且特征峰红移,源于自旋极化杂质能级对带间跃迁的作用。本研究揭示了Ru掺杂位点与浓度对MoS2光电性质的差异化影响,为相关光电子器件的设计提供理论依据。

    Based on first-principles calculations, the electronic structure, magnetic properties and optical characteristics of intrinsic monolayer MoS2 and different concentrations of Ru-doped (replacing Mo/S atoms) systems were systematically studied. The results indicate that intrinsic monolayer MoS2 is a direct bandgap semiconductor with a bandgap of 1.724 eV. When Ru replaces Mo atom, the system gradually transforms into an n-type metal with increasing doping concentration, the bandgap decreases to 0.28eV and then closes, with negligible magnetism. When Ru replaces S atom, the bandgap decreases significantly, with values of 1.086 eV and 0.083 eV at concentrations of 5.55% and 12.5%, respectively. At a concentration of 25%, the system becomes metallic, accompanied by the generation of magnetism and the increase of magnetic moment with concentration, and spin polarization induces additional electron transition channels.The density of states(DOS) analysis shows that when Ru replaces Mo, it is due to the injection of donor electrons and orbital hybridization, which causes the Fermi level to enter the conduction band. When Ru replaces S, it introduces Ru-4d and Mo-4d hybridized localized impurity levels in the bandgap, reducing the electron transition energy barrier. Magnetic analysis further shows that the weak magnetism in the Ru-Mo system originates from lattice polarization induced by carrier filling. The strong magnetism in the Ru-S system arises from spin splitting caused by strong orbital coupling between Ru-4d and Mo-4d states. In terms of optical properties, visible and near-infrared absorption are enhanced by Ru doping, while ultraviolet absorption is suppressed. For the Ru-Mo system, the dielectric response in the low-energy region increases significantly with concentration, and the characteristic peak exhibits a blue shift, which is primarily attributed to the Drude effect of free carriers. For the Ru-S system, the dielectric response is weaker, and the characteristic peak shows a red shift, resulting from the influence of spin-polarized impurity levels on interband transitions.This study elucidates the distinct effects of Ru doping sites and concentrations on the optoelectronic properties of MoS2, providing a theoretical foundation for the design of related optoelectronic devices.

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