Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations

• The degree of lattice mismatch of Mo (110) / MoSe2 (100) is about 4.2%.
• The interface bonding energy is −1.2 J/m2, the interface has better stability.
• The atoms near interface have strong charge change.
• The MoSe2 layer on interface has some interface states near the Fermi level.
• A lot of atomic orbital hybridizations appeared on the interface.

Using first-principles plane-wave calculations within density functional theory, we theoretically studied the atomic structure, bonding energy and electronic properties of the perfect Mo (110)/MoSe2 (100) interface with a lattice mismatch less than 4.2%. Compared with the perfect structure, the interface is somewhat relaxed, and its atomic positions and bond lengths change slightly. The calculated interface bonding energy is about −1.2 J/m2, indicating that this interface is very stable. The MoSe2 layer on the interface has some interface states near the Fermi level, the interface states are mainly caused by Mo 4d orbitals, while the Se atom almost have no contribution. On the interface, Mo-5s and Se-4p orbitals hybridize at about −6.5 to −5.0 eV, and Mo-4d and Se-4p orbitals hybridize at about −5.0 to −1.0 eV. These hybridizations greatly improve the bonding ability of Mo and Se atom in the interface. By Bader charge analysis, we find electron redistribution near the interface which promotes the bonding of the Mo and MoSe2 layer.

The atomic structure, bonding energy and electronic properties of the perfect Mo(110)/MoSe2(100) interface with a lattice mismatch less than 4.2% are studied using the first principles calculation.Figure optionsDownload as PowerPoint slide