title: The electronic structure and spin states of 2D graphene/VX2(X = S, Se) heterostructures.
abstract: The structural, magnetic and electronic properties of 2D VX2(X = S, Se) monolayers and graphene/VX2heterostructures were studied using a DFT+U approach. It was found that the stability of the 1T phases of VX2monolayers is linked to strong electron correlation effects. The study of vertical junctions comprising of graphene and VX2monolayers demonstrated that interlayer interactions lead to the formation of strong spin polarization of both graphene and VX2fragments while preserving the linear dispersion of graphene-originated bands. It was found that the insertion of Mo atoms between the layers leads to n-doping of graphene with a selective transformation of graphene bands keeping the spin-down Dirac cone intact.
authors.affiliation: National University of Science and Technology MISiS, 4 Leninskiy prospekt, Moscow, 119049, Russian Federation. zipcool@bk.ru.
authors.forename: Z I
authors.initials: ZI
authors.lastname: Popov
authors.affiliation: Siberian Federal University, Krasnoyarsk, 660041, Russian Federation.
authors.forename: N S
authors.initials: NS
authors.lastname: Mikhaleva
authors.affiliation: Siberian Federal University, Krasnoyarsk, 660041, Russian Federation.
authors.forename: M A
authors.initials: MA
authors.lastname: Visotin
authors.affiliation: Siberian Federal University, Krasnoyarsk, 660041, Russian Federation.
authors.forename: A A
authors.initials: AA
authors.lastname: Kuzubov
authors.affiliation: National Institutes for Quantum and Radiological Science and Technology, Tokai, Ibaraki 319-1195, Japan.
authors.forename: S
authors.initials: S
authors.lastname: Entani
authors.affiliation: National Institutes for Quantum and Radiological Science and Technology, Tokai, Ibaraki 319-1195, Japan.
authors.forename: H
authors.initials: H
authors.lastname: Naramoto
authors.affiliation: National Institutes for Quantum and Radiological Science and Technology, Tokai, Ibaraki 319-1195, Japan.
authors.forename: S
authors.initials: S
authors.lastname: Sakai
authors.affiliation: National University of Science and Technology MISiS, 4 Leninskiy prospekt, Moscow, 119049, Russian Federation. zipcool@bk.ru and Technological Institute for Superhard and Novel Carbon Materials, 7a Centralnaya Street, Troitsk, Moscow 142190, Russian Federation.
authors.forename: P B
authors.initials: PB
authors.lastname: Sorokin
authors.affiliation: Department of Chemistry, Kyungpook National University, Daegu, Republic of Korea.
authors.forename: P V
authors.initials: PV
authors.lastname: Avramov