Silicene-terminated surface of calcium and strontium disilicides: properties and comparison with bulk structures by computational methods

References

• K. Takeda and K. Shiraishi, Theoretical possibility of stage corrugation in Si and Ge analogs of graphite, Phys. Rev. B 50 (1991), pp. 14916–14922.
   Google Scholar
• G.G. Guzmán-Verri and L.C Lew Yan Voon, Electronic structure of silicon-based nanostructures, Phys. Rev. B. 76 (2007), 075131.10.1103/PhysRevB.76.075131
   Web of Science ®Google Scholar
• H. Oughaddou, H. Enriquez, M.R. Tchalala, H. Yildirim, A.J. Mayne, A. Bendounan, G. Dujardin, M.A. Ali, and A. Kara, Silicene, a promising new 2D material, Prog. Surf. Sci. 90 (2015), pp. 46–83.10.1016/j.progsurf.2014.12.003
   Web of Science ®Google Scholar
• J. Zhao, H. Liu, Z. Yu, R. Quhe, S. Zhou, Y. Wang, C.C. Liu, H. Zhong, N. Han, J. Lu, Y. Yao, and K. Wu, Rise of silicene: A competitive 2D material, Prog. Mater. Sci. 83 (2016), pp. 24–151.10.1016/j.pmatsci.2016.04.001
   Web of Science ®Google Scholar
• C. Grazianetti, E. Cinquanta, and A. Molle, Two-dimensional silicon: the advent of silicene, 2D Mater. 3 (2016), 012001.10.1088/2053-1583/3/1/012001
   Google Scholar
• H. Nakano, T. Mitsuoka, M. Harada, K. Horibuchi, H. Nozaki, N. Takahashi, T. Nonaka, Y. Seno, and H. Nakamura, Soft synthesis of single-crystal silicon monolayer sheets, Angew. Chemie Int. Ed. 45 (2006), pp. 6303–6306.10.1002/(ISSN)1521-3773
   PubMed Web of Science ®Google Scholar
• M.A. Ali and M.R. Tchalala, Chemical synthesis of silicon nanosheets from layered calcium disilicide, J. Phys.: Conf. Ser. 491 (2014), p. 012009.
   Google Scholar
• P. Bordet, M. Affronte, S. Sanfilippo, M. Núñez-Regueiro, O. Laborde, G.L. Olcese, A. Palenzona, S. LeFloch, D. Levy, and M. Hanfland, Structural phase transitions in CaSi2 under high pressure, Phys. Rev. B 62 (2000), pp. 11392–11397.10.1103/PhysRevB.62.11392
   Web of Science ®Google Scholar
• B. Eisenmann, Ch Riekel, H. Schäfer, and A. Weiss, Zur Kenntnis ternärer Disilicide der Erdalkalimetalle, Zeitschrift Anorg. Allgem. Chemie 372 (1970), pp. 325–331.10.1002/(ISSN)1521-3749
   Google Scholar
• A.M. Tokmachev, D.V. Averyanov, I.A. Karateev, O.E. Parfenov, A.L. Vasiliev, S.N. Yakunin, and V.G. Storchak, Topotactic synthesis of the overlooked multilayer silicene intercalation compound SrSi2, Nanoscale 8 (2016), p. 16229–16235.10.1039/C6NR04573A
   PubMed Web of Science ®Google Scholar
• E. Noguchi, K. Sugawara, R. Yaokawa, T. Hitosugi, H. Nakano, and T. Takahashi, Direct observation of dirac cone in multilayer silicene intercalation compound CaSi2, Adv. Mater. 27 (2015), pp. 856–860.10.1002/adma.v27.5
   PubMed Web of Science ®Google Scholar
• S. Dutta and K. Wakabayashi, Momentum shift of dirac cones in the silicene-intercalated compound CaSi2, Phys. Rev. B 91 (2015), p. 201410(R).10.1103/PhysRevB.91.201410
   Web of Science ®Google Scholar
• S. Brutti, D. Nguyen-Manh, and D.G. Pettifor, Lattice stability of Ca, Sr and Yb disilicides, Intermetallics 14 (2006), pp. 1472–1486.10.1016/j.intermet.2006.01.061
   Web of Science ®Google Scholar
• R. Nedumkandathil, D.E. Benson, J. Grins, K. Spektor, and U. Häussermann, The 3R polymorph of CaSi2, J. Solid State. Chem. 222 (2015), pp. 18–24.10.1016/j.jssc.2014.10.033
   Web of Science ®Google Scholar
• S. Fahyand and D.R. Hamann, Electronic and structural properties of CaSi2, Phys. Rev. B 41 (1990), pp. 7587–7592.
   Web of Science ®Google Scholar
• E. Kulatov, H. Nakayama, and H. Ohta, The influence of the stacking sequence on the electronic structure and optical properties of CaSi2, J. Phys.: Condens. Matter 9 (1997), pp. 10159–10171.
   Web of Science ®Google Scholar
• J.A. Flores-Livas, R. Debord, S. Botti, A. San Miguel, S. Pailhès, and M.A.L. Marques, Superconductivity in layered binary silicides: A density functional theory study, Phys. Rev. B 84 (2011), p. 184503.10.1103/PhysRevB.84.184503
   Web of Science ®Google Scholar
• J. Evers, H. Schäfer, G. Schön, and A. Weiss, Anisotropie und Temperaturabhängigkeit des spezifischen Widerstandes von CaSi2, Z. Naturforsch. 25b (1970), pp. 423–424.
   Google Scholar
• T. Hirano, Single-crystal growth and electrical properties of CaSi2, J. Less-Common Met. 167 (1991), pp. 329–337.10.1016/0022-5088(91)90285-C
   Google Scholar
• S. Sanfilippo, H. Elsinger, M. Núñez-Regueiro, O. Laborde, S. LeFloch, M. Affronte, G.L. Olcese, and A. Palenzona, Superconducting high pressure CaSi2 phase with TC up to 14 K, Phys. Rev. B 61 (2000), pp. R3800–R3803.10.1103/PhysRevB.61.R3800
   Web of Science ®Google Scholar
• R. Yaokawa, T. Ohsuna, T. Morishita, Y. Hayasaka, M.J.S. Spencer, and H. Nakano, Monolayer-to-bilayer transformation of silicenes and their structural analysis, Nat. Commun. 7 (2016), p. 10657.10.1038/ncomms10657
   PubMed Web of Science ®Google Scholar
• T. Hirano and J. Fujiwara, Surface analysis of cleaved single-crystalline CaSi2 by Auger electron spectroscopy, Phys. Rev. B 43 (1991), pp. 7442–7447.10.1103/PhysRevB.43.7442
   Web of Science ®Google Scholar
• P.E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50 (1994), pp. 17953–17979.10.1103/PhysRevB.50.17953
   PubMed Web of Science ®Google Scholar
• J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 46 (1992), pp. 6671–6687.10.1103/PhysRevB.46.6671
   PubMed Web of Science ®Google Scholar
• G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54 (1996), pp. 11169–11186.10.1103/PhysRevB.54.11169
   PubMed Web of Science ®Google Scholar
• A. Tkatchenko and M. Scheffler, Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data, Phys. Rev. Lett. 102 (2009), p. 073005.10.1103/PhysRevLett.102.073005
   PubMed Web of Science ®Google Scholar
• W. Wang, S. Dai, X. Li, J. Yang, D.J. Srolovitz, and Q. Zheng, Measurement of the cleavage energy of graphite, Nat. Commun. 6 (2015), p. 7853.10.1038/ncomms8853
   PubMed Web of Science ®Google Scholar
• R.F.W. Bader, Atoms in Molecules: A Quantum Theory, Oxford Science Publications and Clarendon Press, Oxford, 1990.
   Google Scholar
• W. Wang, W. Olovsson, and R.I.G. Uhrberg, Band structure of hydrogenated silicene on Ag(111): Evidence for half-silicane, Phys. Rev. B 93 (2016), p. 081406(R).10.1103/PhysRevB.93.081406
   Web of Science ®Google Scholar