Thermodynamics and electronic structure of adsorbed and intercalated plumbene in graphene/hexagonal SiC heterostructures.
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
05 Feb 2024
05 Feb 2024
Historique:
received:
21
07
2023
accepted:
27
01
2024
medline:
6
2
2024
pubmed:
6
2
2024
entrez:
5
2
2024
Statut:
epublish
Résumé
Graphene-covered hexagonal SiC substrates have been frequently discussed to be appropriate starting points for epitaxial overlayers of Xenes, such as plumbene, or even their deposition as intercalates between graphene and SiC. Here, we investigate, within density functional theory, the plumbene deposition for various layer orderings and substrate terminations. By means of total energy studies we demonstrate the favorization of the intercalation versus the epitaxy for both C-terminated and Si-terminated 4H-SiC substrates. These results are explained in terms of chemical bonding and by means of layer-resolved projected band structures. Our results are compared with available experimental findings.
Identifiants
pubmed: 38316818
doi: 10.1038/s41598-024-53067-3
pii: 10.1038/s41598-024-53067-3
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
2947Subventions
Organisme : EU MSCA-RISE project DiSeTCom
ID : (GA 823728)
Informations de copyright
© 2024. The Author(s).
Références
Geim, A. K. & Novoselov, K. S. The rise of graphene. Nat. Mater. 6, 183–191 (2007).
pubmed: 17330084
doi: 10.1038/nmat1849
Bechstedt, F., Gori, P. & Pulci, O. Beyond graphene: Clean, hydrogenated and halogenated silicene, germanene, stanene, and plumbene. Prog. Surf. Sci. 96, 100615 (2021).
doi: 10.1016/j.progsurf.2021.100615
Yu, X.-L., Huang, L. & Wu, J. From a normal insulator to a topological insulator in plumbene. Phys. Rev. B 95, 125113 (2017).
doi: 10.1103/PhysRevB.95.125113
Yu, X.-L. & Wu, J. Evolution of the topological properties of two-dimensional group IVA materials and device design. Phys. Chem. Chem. Phys. 20, 2296–2307 (2018).
pubmed: 29303171
doi: 10.1039/C7CP07420D
Lee, K. W. & Lee, C. E. Spin-orbit coupling-induced band inversion and spin Chern insulator phase in plumbene and stanene. Curr. Appl. Phys. 20, 413–418 (2020).
doi: 10.1016/j.cap.2019.12.009
Yuhara, J., He, B., Matsunami, N., Nakatake, M. & Le Lay, G. Graphene’s latest cousin: Plumbene epitaxial growth on a nano WaterCube. Adv. Mater. 31, 1901017 (2019).
doi: 10.1002/adma.201901017
Yuhara, J. & Le Lay, G. Beyond silicene: Synthesis of germanene, stanene and plumbene. Jpn. J. Appl. Phys. 59, SN0801 (2020).
doi: 10.35848/1347-4065/ab8410
Emtsev, K. V. et al. Towards wafer-size graphene layers by atmospheric pressure graphitization of silicon carbide. Nat. Mater. 8, 203–207 (2009).
pubmed: 19202545
doi: 10.1038/nmat2382
Matusalem, F., Koda, D. S., Bechstedt, F., Marques, M. & Teles, L. K. Deposition of topological silicene, germanene and stanene on graphene-covered SiC substrates. Sci. Rep. 7, 1–7 (2017).
doi: 10.1038/s41598-017-15610-3
Briggs, N. et al. Epitaxial graphene/silicon carbide intercalation: A minireview on graphene modulation and unique 2D materials. Nanoscale 11, 15440–15447 (2019).
pubmed: 31393495
doi: 10.1039/C9NR03721G
Kotsakidis, J. C. et al. Freestanding n-doped graphene via intercalation of calcium and magnesium into the buffer layer-SiC (0001) interface. Chem. Mater. 32, 6464–6482 (2020).
doi: 10.1021/acs.chemmater.0c01729
Enoki, T., Suzuki, M. & Endo, M. Graphite Intercalation Compounds and Applications (Oxford University Press, 2003).
doi: 10.1093/oso/9780195128277.001.0001
Bisti, F. et al. Electronic and geometric structure of graphene/SiC (0001) decoupled by lithium intercalation. Phys. Rev. B 91, 245411 (2015).
doi: 10.1103/PhysRevB.91.245411
Riedl, C., Coletti, C., Iwasaki, T., Zakharov, A. & Starke, U. Quasi-free-standing epitaxial graphene on SiC obtained by hydrogen intercalation. Phys. Rev. Lett. 103, 246804 (2009).
pubmed: 20366220
doi: 10.1103/PhysRevLett.103.246804
Sforzini, J. et al. Approaching truly freestanding graphene: The structure of hydrogen-intercalated graphene on 6 H- SiC (0001). Phys. Rev. Lett. 114, 106804 (2015).
pubmed: 25815955
doi: 10.1103/PhysRevLett.114.106804
Matusalem, F., Bechstedt, F., Marques, M. & Teles, L. K. Quantum spin Hall phase in stanene-derived overlayers on passivated SiC substrates. Phys. Rev. B 94, 241403 (2016).
doi: 10.1103/PhysRevB.94.241403
Fabbri, F. et al. Silicene nanosheets intercalated in slightly defective epitaxial graphene on a 4H-SiC (0001) substrate. Surf. Interfaces 33, 102262 (2022).
doi: 10.1016/j.surfin.2022.102262
Yurtsever, A. et al. Effects of Pb intercalation on the structural and electronic properties of epitaxial graphene on SiC. Small 12, 3956–3966 (2016).
pubmed: 27295020
doi: 10.1002/smll.201600666
Chen, S., Thiel, P., Conrad, E. & Tringides, M. Growth and stability of Pb intercalated phases under graphene on SiC. Phys. Rev. Mater. 4, 124005 (2020).
doi: 10.1103/PhysRevMaterials.4.124005
Gruschwitz, M. et al. Surface transport properties of Pb-intercalated graphene. Materials 14, 7706 (2021).
pubmed: 34947298
pmcid: 8705698
doi: 10.3390/ma14247706
Ghosal, C., Gruschwitz, M., Koch, J., Gemming, S. & Tegenkamp, C. Proximity-induced gap opening by twisted plumbene in epitaxial graphene. Phys. Rev. Lett. 129, 116802 (2022).
pubmed: 36154419
doi: 10.1103/PhysRevLett.129.116802
Matta, B., Rosenzweig, P., Bolkenbaas, O., Küster, K. & Starke, U. Momentum microscopy of Pb-intercalated graphene on SiC: Charge neutrality and electronic structure of interfacial Pb. Phys. Rev. Res. 4, 023250 (2022).
doi: 10.1103/PhysRevResearch.4.023250
Riedl, C., Starke, U., Bernhardt, J., Franke, M. & Heinz, K. Structural properties of the graphene-SiC (0001) interface as a key for the preparation of homogeneous large-terrace graphene surfaces. Phys. Rev. B 76, 245406 (2007).
doi: 10.1103/PhysRevB.76.245406
Han, Y., Kolmer, M., Tringides, M. C. & Evans, J. W. Thermodynamics and kinetics of Pb intercalation under graphene on SiC (0001). Carbon 205, 336–44 (2023).
doi: 10.1016/j.carbon.2023.01.029
Giannozzi, P. et al. QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 21, 395502 (2009).
pubmed: 21832390
Giannozzi, P. et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. J. Phys. Condens. Matter 29, 465901 (2017).
pubmed: 29064822
doi: 10.1088/1361-648X/aa8f79
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996).
pubmed: 10062328
doi: 10.1103/PhysRevLett.77.3865
Thonhauser, T. et al. Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond. Phys. Rev. B 76, 125112 (2007).
doi: 10.1103/PhysRevB.76.125112
Thonhauser, T. et al. Spin signature of nonlocal correlation binding in metal-organic frameworks. Phys. Rev. Lett. 115, 136402 (2015).
pubmed: 26451571
doi: 10.1103/PhysRevLett.115.136402
Berland, K. et al. van der waals forces in density functional theory: A review of the vdW-DF method. Rep. Prog. Phys. 78, 066501 (2015).
pubmed: 25978530
doi: 10.1088/0034-4885/78/6/066501
Li, W. et al. Thickness-dependent energetics for Pb adatoms on low-index Pb nanofilm surfaces: First-principles calculations. Phys. Rev. B 96, 205409 (2017).
doi: 10.1103/PhysRevB.96.205409
Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188 (1976).
doi: 10.1103/PhysRevB.13.5188
Bechstedt, F. Principles of Surface Physics (Springer, 2003).
doi: 10.1007/978-3-642-55466-7
Emtsev, K., Speck, F., Seyller, T., Ley, L. & Riley, J. D. Interaction, growth, and ordering of epitaxial graphene on SiC [Formula: see text]0001[Formula: see text] surfaces: A comparative photoelectron spectroscopy study. Phys. Rev. B 77, 155303 (2008).
doi: 10.1103/PhysRevB.77.155303
Mattausch, A. & Pankratov, O. Ab initio study of graphene on SiC. Phys. Rev. Lett. 99, 076802 (2007).
pubmed: 17930914
doi: 10.1103/PhysRevLett.99.076802
Varchon, F. et al. Electronic structure of epitaxial graphene layers on SiC: Effect of the substrate. Phys. Rev. Lett. 99, 126805 (2007).
pubmed: 17930540
doi: 10.1103/PhysRevLett.99.126805
Kageshima, H., Hibino, H. & Tanabe, S. The physics of epitaxial graphene on SiC (0001). J. Phys. Condens. Matter 24, 314215 (2012).
pubmed: 22820985
doi: 10.1088/0953-8984/24/31/314215
Koda, D. S., Bechstedt, F., Marques, M. & Teles, L. K. Coincidence lattices of 2D crystals: Heterostructure predictions and applications. J. Phys. Chem. C 120, 10895–10908 (2016).
doi: 10.1021/acs.jpcc.6b01496
Sargent, W. Table of Periodic Properties of the Elements (Sargent-Welch Scientific, 1980).
Schädlich, P. et al. Domain boundary formation within an intercalated pb monolayer featuring charge-neutral epitaxial graphene. Adv. Mater. Interfaces 10, 2300471 (2023).
doi: 10.1002/admi.202300471
Kittel, C. Introduction to Solid State Physics 8th edn. (Wiley, 2005).
Gori, P., Bechstedt, F. & Pulci, O. Xenes: 2D Synthetic Materials Beyond Graphene (Elsevier, Cambridge, 2022).
Bechstedt, F., Matthes, L., Gori, P. & Pulci, O. Optical properties of silicene and related materials from first principles. In P., P. V. & Lay, G. L. (eds.) Silicene: Prediction, Synthesis, Applications, chap. 4 (Springer, Cham, 2018).
Hu, T. et al. Atomic structure and electronic properties of the intercalated Pb atoms underneath a graphene layer. Carbon 179, 151–158 (2021).
doi: 10.1016/j.carbon.2021.04.020
Ponti, G. et al. The role of medium size facilities in the HPC ecosystem: The case of the new cresco4 cluster integrated in the ENEAGRID infrastructure. In 2014 International Conference on High Performance Computing & Simulation (HPCS) (ed. Ponti, G.) 1030–1033 (IEEE, 2014).
doi: 10.1109/HPCSim.2014.6903807