Tuning electronic and magnetic properties in monolayer MoSe2 by metal adsorption

Highlights: • Stable chemical adsorption has been formed between adatoms Pd, Pt, Cu, Ag, Au and MoSe₂ monolayer. • Weak physical interaction is found between Zn and MoSe₂ monolayer. • A pronounced magnetic character has been introduced in Cu, Ag and Au systems. • The framework structure and electronic property are slightly tuned by the adatoms. We have systematically explored the electronic structures and magnetic properties of metal Pd, Pt, Cu, Ag, Au and Zn adsorbed MoSe₂ monolayer by means of first-principles calculations. It reveals that stable chemical adsorption has been formed between the adatoms Pd, Pt, Cu, Ag, Au and MoSe₂ monolayer, however, weak physical interaction is found between Zn and MoSe₂ monolayer owing to the small adsorption energy. Both the framework structure and electronic property of the metal adsorbed MoSe₂ monolayer are slightly tuned by the adatoms. More importantly, magnetic character is introduced in Cu, Ag and Au systems.