Influence of Eu and Nd dopants on the photovoltaic properties of monolayer MoS2: A first-principles study.

In this paper, the effects of Eu, Nd doping, and Eu–Nd co-doping on the stability, magnetic and optical properties of monolayer MoS 2 are investigated by the density functional theory based on the first principle's calculations. It was found that the Eu–Nd co-doped monolayer MoS 2 is more stable than other considered doping structures. After the introduction of Eu and Nd atoms, the band gap are decreased to different degrees, indicating that the doping is favorable to the electronic jump, which might enhances the conductivity of the system. All doped systems exhibit magnetic properties. In addition, the absorption spectra of all doped systems show significant red-shift compared with those of pure monolayer MoS 2 , indicating that the doping improves the absorption capacity in visible light. These results might provide theoretical guidance for the design of novel monolayer MoS 2 semiconductor materials. • First Inner Mongolia has rich rare earth mineral resources, and rare earth elements can change the electronic structure and magnetic properties of the material, thus improving the conductivity, magnetic properties, optical properties and so on. • Secondly, MoS 2 is a popular material at the forefront, and with its special layered structure and unique properties, it is widely used in electronic devices, catalysts, biomedicine and other fields. • Finally, the band gap of monolayer MoS 2 is significantly changed after doping with rare earth elements, and there are multiple impurity energy levels (ILS) within the band gap, which is helpful for electron excited leaps. • Moreover, all doped systems showed magnetic properties. [ABSTRACT FROM AUTHOR]