Abstract
Adsorption and dissociation of O 2 molecule on the MoSe 2 and MoTe 2 monolayers are studied by using density functional theory (DFT) within the generalized gradient approximation (GGA) and a supercell approach. The physisorbed O 2 molecule on MoSe 2 and MoTe 2 with a magnetic moment (MM) close to that for an isolated O 2 molecule has small adsorption energy and long distance from the surface. The dissociative adsorption of configuration R5(R6) is the most stable adsorption site, whereas the chemisorption of O 2 is unfavorable at all adsorption sites. The dissociative adsorption of configuration R4 induces dramatic changes of electronic structures and localized spin polarization both for monolayer MoSe 2 and MoTe 2. The analysis of electronic density of states (DOSs) shows that the contribution of spin polarization is mainly from the hybridization between O –p, Se(Te) –p and Mo –d orbitals.
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