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Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory.

ABSTRACT: The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene-Mn-Cu(111) interface are investigated. While a Mn monolayer placed between graphene and Cu(111) (an unfavorable configuration) yields massive rearrangement of the graphene-derived [Formula: see text] bands in the vicinity of the Fermi level, the possible formation of a [Formula: see text]Mn alloy at the interface (a favorable configuration) preserves the linear dispersion for these bands. The deep analysis of the electronic states around the Dirac point for the graphene/[Formula: see text]Mn/Cu(111) system allows to discriminate between contributions from three carbon sublattices of a graphene layer in this system and to explain the bands' as well as spins' topology of the electronic states around the Fermi level.

SUBMITTER: Guo Q

PROVIDER: S-EPMC7729943 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory.

Guo Qilin Q Dedkov Yuriy Y Voloshina Elena E

Scientific reports 20201210 1

The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the graphene-Mn-Cu(111) interface are investigated. While a Mn monolayer placed between graphene and Cu(111) (an unfavorable configuration) yields massive rearrangement of the graphene-derived [Formula: see text] bands in the vicinity of the Fermi level, the possible formation of ...[more]

PMID: 33303805

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Project description:Due to its outstanding properties, graphene has emerged as one of the most promising 2D materials in a large variety of research fields. Among the available fabrication protocols, chemical vapor deposition (CVD) enables the production of high quality single-layered large area graphene. To better understand the kinetics of CVD graphene growth, multiscale modeling approaches are sought after. Although a variety of models have been developed to study the growth mechanism, prior studies are either limited to very small systems, are forced to simplify the model to eliminate the fast process, or they simplify reactions. While it is possible to rationalize these approximations, it is important to note that they have non-trivial consequences on the overall growth of graphene. Therefore, a comprehensive understanding of the kinetics of graphene growth in CVD remains a challenge. Here, we introduce a kinetic Monte Carlo protocol that permits, for the first time, the representation of relevant reactions on the atomic scale, without additional approximations, while still reaching very long time and length scales of the simulation of graphene growth. The quantum-mechanics-based multiscale model, which links kinetic Monte Carlo growth processes with the rates of occurring chemical reactions, calculated from first principles makes it possible to investigate the contributions of the most important species in graphene growth. It permits the proper investigation of the role of carbon and its dimer in the growth process, thus indicating the carbon dimer to be the dominant species. The consideration of hydrogenation and dehydrogenation reactions enables us to correlate the quality of the material grown within the CVD control parameters and to demonstrate an important role of these reactions in the quality of the grown graphene in terms of its surface roughness, hydrogenation sites, and vacancy defects. The model developed is capable of providing additional insights to control the graphene growth mechanism on Cu(111), which may guide further experimental and theoretical developments.

Dataset Information

Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory.

Publications

Intercalation of Mn in graphene/Cu(111) interface: insights to the electronic and magnetic properties from theory.

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