Optoelectronic and magnetic properties of transition metals adsorbed Pd2Se3 monolayer

In this article, the optical, magnetic, and electronic of pristine and transition metals (TM) adsorbed Pd2Se3 were systematically researched by density functional theory. The results reveal that the most stable position of Pd2Se3 monolayer adsorbed by various TM is different. The band structures of Au-, Cu- and Sc???Pd2Se3 structures demonstrate nonmagnetic metal behaviour, while the Co- and Cr???Pd2Se3 structures display magnetic metal properties. Meanwhile, the Ni- and Pt???Pd2Se3 systems show nonmagnetic semiconductor character, and Fe- and Mn???Pd2Se3 systems exhibit magnetic semiconductor features. Moreover, the work function of Au-, Cu-, Co-, Mn- and Fe???Pd2Se3 structures is lower than Pd2Se3 monolayer, which demonstrates that these structures have good electron emission characteristics. Interestingly, after the adsorption of TM atom, the light absorption of Pd2Se3 system in various regions is boosted to varying degrees, indicating that the introduction of TM atom can improve the light absorption of Pd2Se3 system in ultraviolet, visible and infrared regions. Therefore, it demonstrates that TM-Pd2Se3 systems can be used to fabricate spintronic, photocatalysts and optoelectronic devices.