The electronic structure and spin states of 2D graphene/VX2 (X = S, Se) heterostructures

Z. I. Popov; N. S. Mikhaleva; M. A. Visotin; A. A. Kuzubov; S. Entani; H. Naramoto; S. Sakai; P. B. Sorokin; P. V. Avramov

doi:10.1039/c6cp06732h

The electronic structure and spin states of 2D graphene/VX₂ (X = S, Se) heterostructures

Z. I. Popov, N. S. Mikhaleva, M. A. Visotin, A. A. Kuzubov, S. Entani, H. Naramoto, S. Sakai, P. B. Sorokin, P. V. Avramov

Research output: Contribution to journal › Article › peer-review

51 Scopus citations

Abstract

The structural, magnetic and electronic properties of 2D VX₂ (X = S, Se) monolayers and graphene/VX₂ heterostructures were studied using a DFT+U approach. It was found that the stability of the 1T phases of VX₂ monolayers is linked to strong electron correlation effects. The study of vertical junctions comprising of graphene and VX₂ monolayers demonstrated that interlayer interactions lead to the formation of strong spin polarization of both graphene and VX₂ fragments 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.

Original language	English
Pages (from-to)	33047-33052
Number of pages	6
Journal	Physical Chemistry Chemical Physics
Volume	18
Issue number	48
DOIs	https://doi.org/10.1039/c6cp06732h
State	Published - 2016

Access to Document

10.1039/c6cp06732h

Cite this

@article{54b7f41af5e54fc6bc37780288b98042,

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/VX2 heterostructures were studied using a DFT+U approach. It was found that the stability of the 1T phases of VX2 monolayers is linked to strong electron correlation effects. The study of vertical junctions comprising of graphene and VX2 monolayers demonstrated that interlayer interactions lead to the formation of strong spin polarization of both graphene and VX2 fragments 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.",

author = "Popov, {Z. I.} and Mikhaleva, {N. S.} and Visotin, {M. A.} and Kuzubov, {A. A.} and S. Entani and H. Naramoto and S. Sakai and Sorokin, {P. B.} and Avramov, {P. V.}",

note = "Publisher Copyright: {\textcopyright} the Owner Societies 2016.",

year = "2016",

doi = "10.1039/c6cp06732h",

language = "English",

volume = "18",

pages = "33047--33052",

journal = "Physical Chemistry Chemical Physics",

issn = "1463-9076",

publisher = "Royal Society of Chemistry",

number = "48",

}

TY - JOUR

T1 - The electronic structure and spin states of 2D graphene/VX2 (X = S, Se) heterostructures

AU - Popov, Z. I.

AU - Mikhaleva, N. S.

AU - Visotin, M. A.

AU - Kuzubov, A. A.

AU - Entani, S.

AU - Naramoto, H.

AU - Sakai, S.

AU - Sorokin, P. B.

AU - Avramov, P. V.

PY - 2016

Y1 - 2016

N2 - The structural, magnetic and electronic properties of 2D VX2 (X = S, Se) monolayers and graphene/VX2 heterostructures were studied using a DFT+U approach. It was found that the stability of the 1T phases of VX2 monolayers is linked to strong electron correlation effects. The study of vertical junctions comprising of graphene and VX2 monolayers demonstrated that interlayer interactions lead to the formation of strong spin polarization of both graphene and VX2 fragments 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.

AB - The structural, magnetic and electronic properties of 2D VX2 (X = S, Se) monolayers and graphene/VX2 heterostructures were studied using a DFT+U approach. It was found that the stability of the 1T phases of VX2 monolayers is linked to strong electron correlation effects. The study of vertical junctions comprising of graphene and VX2 monolayers demonstrated that interlayer interactions lead to the formation of strong spin polarization of both graphene and VX2 fragments 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.

UR - http://www.scopus.com/inward/record.url?scp=85019378707&partnerID=8YFLogxK

U2 - 10.1039/c6cp06732h

DO - 10.1039/c6cp06732h

M3 - Article

AN - SCOPUS:85019378707

SN - 1463-9076

VL - 18

SP - 33047

EP - 33052

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 48

ER -

The electronic structure and spin states of 2D graphene/VX₂ (X = S, Se) heterostructures

Abstract

Access to Document

Other files and links

Fingerprint

Cite this