二维石墨烯/VX（X = S，Se）异质结构的电子结构和自旋态。

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

作者信息

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

机构信息

National University of Science and Technology MISiS, 4 Leninskiy prospekt, Moscow, 119049, Russian Federation.

Siberian Federal University, Krasnoyarsk, 660041, Russian Federation.

出版信息

Phys Chem Chem Phys. 2016 Dec 7;18(48):33047-33052. doi: 10.1039/c6cp06732h.

DOI:10.1039/c6cp06732h

PMID:27886322

Abstract

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

摘要

使用DFT+U方法研究了二维VX（X = S，Se）单层以及石墨烯/VX异质结构的结构、磁性和电子性质。发现VX单层的1T相的稳定性与强电子关联效应有关。对由石墨烯和VX单层组成的垂直结的研究表明，层间相互作用导致石墨烯和VX片段都形成强自旋极化，同时保持源自石墨烯的能带的线性色散。发现层间插入Mo原子会导致石墨烯n型掺杂，石墨烯能带发生选择性转变，而自旋向下的狄拉克锥保持完整。