Electronic structures of an epitaxial graphene monolayer on SiC(0001) after metal intercalation (metal = Al, Ag, Au, Pt, and Pd): A first-principles study

Hsu, Chia-Hsiu; Lin, Weigan; Ozoliņš, Vidvuds; Chuang, Feng‐Chuan

doi:10.1063/1.3682303

Cited by 32 publications

(29 citation statements)

References 37 publications

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“…To match the graphene monolayer to the underneath positioned SiC/Au structure, a tensile strain of 8.4% was considered (i.e., due to the larger unit cell of SiC/Au as compared to graphene). This value is in agreement with previous theoretical investigations 21,41 . In this matching procedure, a (2 × 2) unit cell of graphene was adjusted to the unit cell of 4H-SiC (0001) (which is shown in Fig.…”

Section: Methods and Modelssupporting

confidence: 94%

The morphology of an intercalated Au layer with its effect on the Dirac point of graphene

Bayani

Larsson

2020

Sci Rep

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This is a theoretical investigation where Density Functional Theory (DFT) has been used in studying the phenomenon of Au intercalation within the 4H-SiC/graphene interface. The electronic structure of some carefully chosen morphologies of the Au layer has then been of special interest to study. One of these specific Au morphologies is of a more hypothetical nature, whilst the others are, from an experimental point of view, realistic ones. The latter ones were also found to be energetically stable. Band structure calculations showed that intercalated Au layers with morphologies different from a planar Au layer will induce a band gap at the Dirac point of graphene (with up to 174 meV for the morphologies studied in the present work). It should here be mentioned that this bandgap size is four times larger than the energy of thermal motion at room temperature (26 meV). These findings reveal that a wide bandgap at the Dirac point of graphene comes from an inhomogeneous staggered potential on the Au layer, which non-uniformly breaks the sublattice symmetry. The presence of spin-orbit (SO) interactions have also been included in the present study, with the purpose to find out if SO will create a bandgap and/or band splitting of graphene.

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Section: Methods and Modelssupporting

confidence: 94%

The morphology of an intercalated Au layer with its effect on the Dirac point of graphene

Bayani

Larsson

2020

Sci Rep

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“…The band structure and Z 2 are based on the relaxed structure. To verify stabilities of above configurations, we study several other phases of Sn adsorption on Ge(111) surfaces with different coverages (Θ Sn ), where Θ Sn is defined as the ratio of the number of Sn atoms with respect to the number of the topmost layer Ge atoms 22 23 . Thus, in light of the definition, the coverage of configuration II is 6/4 ML.…”

Section: Resultsmentioning

confidence: 99%

Quantum Spin Hall States in Stanene/Ge(111)

Fang

Huang

Hsu

et al. 2015

Sci Rep

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For topological insulators to be implemented in practical applications, it is a prerequisite to select suitable substrates that are required to leave insulators’ nontrivial properties and sizable opened band gaps (due to spin-orbital couplings) unaltered. Using ab initio calculations, we predict that Ge(111) surface qualified as a candidate to support stanene sheets, because the band structure of √3 × √3 stanene/Ge(111) (2 × 2) surface displays a typical Dirac cone at Γ point in the vicinity of the Fermi level. Aided with the result of Z2 invariant calculations, a √3 × √3 stanene/Ge(111) (2 × 2) system has been proved to sustain the nontrivial topological phase, with the prove being confirmed by the edge state calculations of stanene ribbons. This finding can serve as guidance for epitaxial growth of stanene on substrate and render stanene feasible for practical use as a topological insulator.

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“…14,15 Some studies conrmed that the energy gap and magnetic property of multilayer graphene could be manipulated by applying an external electronic eld and adding the metal substrates or metal adatoms. [16][17][18][19][20][21] Recently, Liu et al discussed the experimental and computational studies related to deposition of metals on various substrates supported graphene sheets. 22 In the growth processes of bilayer graphene on metal substrates, [23][24][25][26] the metal atoms within substrates are directly deposited into graphene.…”

Section: Introductionmentioning

confidence: 99%

The electronic and diffusion properties of metal adatoms on graphene sheets: a first-principles study

et al. 2017

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We use first-principles calculations to investigate the geometric, electronic and magnetic properties of metal adatoms on two typical graphene substrates (monolayer and bilayer). Firstly, we study the adsorption behaviors and the doping effects of metal atoms on pristine and defective bilayer graphene sheets (PBG and DBG). It is found that the metal doping in DBG sheets is more stable than that in PBG sheets, since there are stronger covalent bonds between metal atoms and the dangling bonds of the carbon atoms. Compared to the unsupported graphene sheets, the Pt(111) supported graphene substrates have some effect on the stability of metal adatoms. Besides, the diffusion pathways of metal adatoms move from the upper pristine layer to the sublayer with large energy barriers, which is more difficult than that on the upper layer of DBG and the intercalated reaction from the upper layer to the sublayer, so the metal adatoms tend to penetrate into the graphene overlayer through the defective site. Moreover, the different metal adatoms can effectively regulate the electronic and magnetic properties of graphene sheets. This work provides valuable information on understanding the formation mechanisms of metal doping in graphene sheets, which would be vital for designing new functional metal-graphene composites.

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Electronic structures of an epitaxial graphene monolayer on SiC(0001) after metal intercalation (metal = Al, Ag, Au, Pt, and Pd): A first-principles study

Cited by 32 publications

References 37 publications

The morphology of an intercalated Au layer with its effect on the Dirac point of graphene

The morphology of an intercalated Au layer with its effect on the Dirac point of graphene

Quantum Spin Hall States in Stanene/Ge(111)

The electronic and diffusion properties of metal adatoms on graphene sheets: a first-principles study

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