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

Journal

Scientific reports

ISSN: 2045-2322

Titre abrégé: Sci Rep

Pays: England

ID NLM: 101563288

Informations de publication

Date de publication:
23 Jan 2020

Historique:

received: 25 09 2019

accepted: 26 12 2019

entrez: 25 1 2020

pubmed: 25 1 2020

medline: 25 1 2020

Statut: epublish

Résumé

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.

Identifiants

DOI: 10.1038/s41598-020-57982-z PMID: 31974486 PMC: PMC6978371

pubmed: 31974486

doi: 10.1038/s41598-020-57982-z

pii: 10.1038/s41598-020-57982-z

pmc: PMC6978371

doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

Pagination

1042

Subventions

Organisme : Stiftelsen för Strategisk Forskning

ID : RMA 15-0024

Organisme : Stiftelsen för Strategisk Forskning

ID : RMA 15-0024

Références

Soltys, J., Piechota, J., Ptasinska, M. & Krukowski, S. Hydrogen Intercalation of Single and Multiple Layer Graphene Synthesized on Si-Terminated SiC (0001) surface. J. Appl. Phys. 116, 083502 (2014).

doi: 10.1063/1.4893750

Yagyu, K. et al. Fabrication of a Single Layer Graphene by Copper Intercalation on a SiC (0001) surface. Appl. Phys. Lett. 104, 053115 (2014).

doi: 10.1063/1.4864155

Shikin, A. M., Prudnikova, G. V., Adamchuk, V. K., Moresco, F. & Rieder, K.-H. Surface intercalation of gold underneath a graphite monolayer on Ni (111) studied by angle-resolved photoemission and high-resolution electron-energy-loss spectroscopy. Phys. Rev. B. 62, 13202–13208 (2000).

doi: 10.1103/PhysRevB.62.13202

Gierz, I. et al. Electronic Decoupling of an Epitaxial Graphene Monolayer by Gold Intercalation. Phys. Rev. B. 81, 235408 (2010).

doi: 10.1103/PhysRevB.81.235408

Otrokov, M. M. et al. Evidence of large spin-orbit coupling effects in quasi-free-standing graphene on Pb/Ir(1 1 1). 2D Mater 5, 035029 (2018).

doi: 10.1088/2053-1583/aac596

Orimoto, Y. et al. Theoretical Study of Cu Intercalation through a Defect in Zero-Layer Graphene on SiC Surface. J. Phys. Chem. C. 121, 7294–7302 (2017).

doi: 10.1021/acs.jpcc.7b00314

Emtsev, K. V., Speck, F., Seyller, T., Ley, L. & Riley, J. D. Interaction, Growth, and Ordering of Epitaxial Graphene on SiC {0001} Surfaces: A Comparative Photoelectron Spectroscopy Study. Phys. Rev. B. 77, 155303 (2008).

doi: 10.1103/PhysRevB.77.155303

Marchenko, D. et al. Giant Rashba splitting in graphene due to hybridization with gold. Nature. Communications 3, 1232 (2012).

López, A., Colmenárez, L., Peralta, M., Mireles, F. & Medina, E. Proximity-induced spin-orbit effects in graphene on Au. Phys. Rev. B. 99, 085411 (2019).

doi: 10.1103/PhysRevB.99.085411

Krivenkov, M. et al. Nano structural origin of giant Rashba effect in intercalated graphene. 2D Mater. 4, 035010 (2017).

doi: 10.1088/2053-1583/aa7ad8

Shikin, A. M. et al. Induced spin–orbit splitting in graphene: the role of atomic number of the intercalated metal and π–d hybridization. New J. Phys. 15, 013016 (2013).

doi: 10.1088/1367-2630/15/1/013016

Kuemmeth, F. & Rashba, E. I. Giant spin rotation under quasiparticle-photoelectron conversion: Joint effect of sublattice interference and spin-orbit coupling. Phys. Rev. B. 80, 241409 (2009).

doi: 10.1103/PhysRevB.80.241409

Semenov, Y. G., Kim, K. W. & Zavada, J. M. Spin field effect transistor with a graphene channel. Appl. Phys. Lett. 91, 153105 (2007).

doi: 10.1063/1.2798596

Han, W., Kawakami, R. K., Gmitra, M. & Fabian, J. Graphene spintronics. Nature Nanotechnology 9, 794–807 (2014).

doi: 10.1038/nnano.2014.214

Naumov, I. I. & Bratkovsky, A. M. Gap opening in graphene by simple periodic inhomogeneous strain. Phys. Rev. B. 84, 245444 (2011).

doi: 10.1103/PhysRevB.84.245444

Prezzi, D., Varsano, D., Ruini, A. & Molinari, E. Quantum dot states and optical excitations of edge-modulated graphene nanoribbons. Phys. Rev. B. 84, 041401 (2011).

doi: 10.1103/PhysRevB.84.041401

Vo, T. H. et al. Large-scale solution synthesis of narrow graphene nanoribbons. Nat. Commun. 5, 3189 (2014).

doi: 10.1038/ncomms4189

Niyogi, S. et al. Spectroscopy of Covalently Functionalized Graphene. Nano Lett. 10, 4061–4066 (2010).

doi: 10.1021/nl1021128

Hunt, B. et al. Massive Dirac Fermions and Hofstadter Butterfly in a van der Waals Heterostructure. Science 340, 1427–1430 (2013).

doi: 10.1126/science.1237240

Zhang, Y. et al. Direct observation of a widely tunable bandgap in bilayer graphene. Nature 459, 820–823 (2009).

doi: 10.1038/nature08105

Chuang, F. et al. Electronic structures of an epitaxial graphene monolayer on SiC (0001) after gold intercalation: a first-principles study. Nanotechnology 22, 275704 (2011).

doi: 10.1088/0957-4484/22/27/275704

Tesch, J. et al. Structural and electronic properties of graphene nanoflakes on Au (111) and Ag (111). Sci. Rep. 6, 23439 (2016).

doi: 10.1038/srep23439

Sławinska, J., Dabrowski, P. & Zasada, I. Doping of graphene by a Au (111) substrate: Calculation strategy within the local density approximation and a semiempirical van der Waals approach. Phys. Rev. B. 83, 245429 (2011).

doi: 10.1103/PhysRevB.83.245429

Manchon, A., Koo, H. C., Nitta, J., Frolov, S. M. & Duine, R. A. New perspectives for Rashba spin–orbit coupling. Nature Materials 14, 871–882 (2015).

doi: 10.1038/nmat4360

Dugaev, V., Tralle, I., Wal, A. & Barna, J. Spin Orbitronics and Topological Properties of Nanostructures. World Scientific Publishing Ch. 2 (Co Pte Ltd, 2018).

Gmitra, M., Kochan, D., Högl, P. & Fabian, J. Trivial and inverted Dirac bands and the emergence of quantum spin Hall states in graphene on transition-metal dichalcogenides. Phys. Rev. B. 93, 155104 (2016).

doi: 10.1103/PhysRevB.93.155104

Skomski, R., Dowben, P. A., Sky Driver, M. & Kelber, J. A. Sublattice-induced symmetry breaking and band-gap formation in graphene. Material Horizons 1, 563–571 (2014).

doi: 10.1039/C4MH00124A

Giovannetti, G., Khomyakov, P. A., Brocks, G., Kelly, P. J. & van den Brink, J. Substrate-induced band gap in graphene on hexagonal boron nitride: Ab initio density functional calculations. Phys. Rev. B. 76, 073103 (2007).

doi: 10.1103/PhysRevB.76.073103

Pesin, D. & MacDonald, A. H. Spintronics and pseudospintronics in graphene and topological insulators. Nature Materials 11, 409–416 (2012).

doi: 10.1038/nmat3305

Coraux, J., N′Diaye, A. T., Busse, C. & Michely, T. Structural Coherency of Graphene on Ir (111). Nano Letters 8(2), 565–570 (2008).

doi: 10.1021/nl0728874

Khomyakov, P. et al. First-principles study of the interaction and charge transfer between graphene and metals. Phys. Rev. B. 79, 195425 (2009).

doi: 10.1103/PhysRevB.79.195425

Hohenberg, P. & Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. B. 136, 864 (1964).

doi: 10.1103/PhysRev.136.B864

Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized Gradient Approximation Made Simple. Phys. Rev. Lett. 77, 3865 (1996).

doi: 10.1103/PhysRevLett.77.3865

QuantumWise Atomistix ToolKit (ATK) with Virtual NanoLab, version 2018.1, https://www.synopsys.com/silicon/quantumatk.html .

Hamann, D. R. Optimized norm-conserving Vanderbilt pseudopotentials. Phys. Rev. B 88, 085117 (2013).

doi: 10.1103/PhysRevB.88.085117

Schlipf, M. & Gygi, F. Optimization algorithm for the generation of ONCV pseudopotentials. Computer Physics Communications 196, 36–44 (2015).

doi: 10.1016/j.cpc.2015.05.011

Grimme, S. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction. J. Comput. Chem. 27, 1787 (2006).

doi: 10.1002/jcc.20495

Bokdam, M., Khomyakov, P. A., Brocks, G. & Kelly, P. J. Field effect doping of graphene in metal|dielectric|graphene heterostructures: A model based upon first-principles calculations. Phys. Rev. B. 87, 075414 (2013).

doi: 10.1103/PhysRevB.87.075414

Ghosh, S. & Suryanarayana, P. Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems. Computer Physics Communications 216, 109–125 (2017).

Junquera, J. Practical sessions using Siesta, https://personales.unican.es/junqueraj/JavierJunquera_files/Metodos/Hands-on-session.html (2017).

Hsu, C., Lin, W., Ozolins, V. & Chuang, F. Electronic structures of an epitaxial graphene monolayer on SiC (0001) after metal intercalation (metal = Al, Ag, Au, Pt, and Pd): A first-principles study. Appl. Phys. Lett. 100, 063115 (2012).