Structural and electronic properties of silicene on MgX2 (X = Cl, Br, and I)

ACS Applied Materials and Interfaces

Volumn 6, Issue 14, 2014, Pages 11675-11681

  Zhu, Jiajie ^a   Schwingenschlögl, Udo ^a  

^a KING ABDULLAH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Saudi Arabia)

Author keywords

electric field; silicene; strain; substrate

Indexed keywords

CALCULATIONS; ELECTRIC FIELDS; ELECTRONIC PROPERTIES; ENERGY GAP; SILICON; STRAIN; VAN DER WAALS FORCES;

DIRAC CONES; EXTERNAL ELECTRIC FIELD; FIRST-PRINCIPLES CALCULATION; HONEYCOMB LATTICES; SI-BASED; SILICENE; STRUCTURAL AND ELECTRONIC PROPERTIES; VAN DER WAALS INTERACTIONS;

SUBSTRATES;

EID: 84905015638     PISSN: 19448244     EISSN: 19448252     Source Type: Journal    
DOI: 10.1021/am502469m     Document Type: Article

References (40)

1. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669
2. Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The Electronic Properties of Graphene Rev. Mod. Phys. 2009, 81, 109-162
3. Novoselov, K. S.; Fal'ko, V. I.; Colombo, L.; Gellert, P. R.; Schwab, M. G.; Kim, K. A Roadmap for Graphene Nature 2012, 490, 192-200
4. Takeda, K.; Shiraishi, K. Theoretical Possibility of Stage Corrugation in Si and Ge Analogs of Graphite Phys. Rev. B 1994, 50, 14916-14922
5. Cahangirov, S.; Topsakal, M.; Aktürk, E.; Sahin, H.; Ciraci, S. Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium Phys. Rev. Lett. 2009, 102, 236804
6. Liu, C.; Feng, W.; Yao, Y. Quantum Spin Hall Effect in Silicene and Two-Dimensional Germanium Phys. Rev. Lett. 2011, 107, 076802
7. Fleurence, A.; Friedlein, R.; Ozaki, T.; Kawai, H.; Wang, Y.; Yamada-Takamura, Y. Experimental Evidence for Epitaxial Silicene on Diboride Thin Films Phys. Rev. Lett. 2012, 108, 245501
8. Meng, L.; Wang, Y.; Zhang, L.; Du, S.; Wu, R.; Li, L.; Zhang, Y.; Li, G.; Zhou, H.; Hofer, W. A.; Gao, H. Buckled Silicene Formation on Ir(111) Nano Lett. 2013, 13, 685-690
9. Vogt, P.; De Padova, P.; Quaresima, C.; Avila, J.; Frantzeskakis, E.; Asensio, M. C.; Resta, A.; Ealet, B.; Le Lay, G. Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon Phys. Rev. Lett. 2012, 108, 155501
10. Tsoutsou, D.; Xenogiannopoulou, E.; Golias, E.; Tsipas, P.; Dimoulas, A. Evidence for Hybrid Surface Metallic Band in (4 × 4) Silicene on Ag(111) Appl. Phys. Lett. 2013, 103, 231604
11. Kaltsas, D.; Tsetseris, L.; Dimoulas, A. Structural Evolution of Single-layer Films during Deposition of Silicon on Silver: A First-principles Study J. Phys.: Condens. Matter 2012, 24, 442001
12. Wang, Y.; Cheng, H. Absence of a Dirac Cone in Silicene on Ag(111): First-principles Density Functional Calculations with a Modified Effective Band Structure Technique Phys. Rev. B 2013, 87, 245430
13. Lin, C.-L.; Arafune, R.; Kawahara, K.; Kanno, M.; Tsukahara, N.; Minamitani, E.; Kim, Y.; Kawai, M.; Takagi, N. Substrate-Induced Symmetry Breaking in Silicene Phys. Rev. Lett. 2013, 110, 076801
14. Ding, Y.; Wang, Y. Electronic Structures of Silicene/GaS Heterosheets Appl. Phys. Lett. 2013, 103, 043114
15. Houssa, M.; van den Broek, B.; Scalise, E.; Pourtois, G.; Afanas'ev, V. V.; Stesmans, A. An Electric Field Tunable Energy Band Gap at Silicene/(0001) ZnS Interfaces Phys. Chem. Chem. Phys. 2013, 15, 3702-3705
16. Bhattacharya, A.; Bhattacharya, S.; Das, G. P. Exploring Semiconductor Substrates for Silicene Epitaxy Appl. Phys. Lett. 2013, 103, 123113
17. Mattausch, A.; Pankratov, O. Ab Initio Study of Graphene on SiC Phys. Rev. Lett. 2007, 99, 076802
18. Ramasubramaniam, A.; Medhekar, N. V.; Shenoy, V. B. Substrate-induced Magnetism in Epitaxial Graphene Buffer Layers Nanotechnology 2009, 20, 275705
19. Liu, H.; Gao, J.; Zhao, J. Silicene on Substrates: A Way to Preserve or Tune Its Electronic Properties J. Phys. Chem. C 2013, 117, 10353-10359
20. Kokott, S.; Pflugradt, P.; Matthes, L.; Bechstedt, F. Nonmetallic Substrates for Growth of Silicene: An Ab Initio Prediction J. Phys.: Condens. Matter 2014, 26, 185002
21. Varchon, F.; Feng, R.; Hass, J.; Li, X.; Nguyen, B. N.; Naud, C.; Mallet, P.; Veuillen, J.-Y.; Berger, C.; Conrad, E. H.; Magaud, L. Electronic Structure of Epitaxial Graphene Layers on SiC: Effect of the Substrate Phys. Rev. Lett. 2007, 99, 126805
22. Poon, S. W.; Chen, W.; Wee, A. T. S.; Tok, E. S. Growth Dynamics and Kinetics of Monolayer and Multilayer Graphene on a 6H-SiC(0001) Substrate Phys. Chem. Chem. Phys. 2010, 12, 13522-13533
23. Liu, Y.; Shu, H.; Liang, P.; Cao, D.; Chen, X.; Lu, W. Structural, Electronic, and Optical Properties of Hydrogenated Few-layer Silicene: Size and Stacking Effects J. Appl. Phys. 2013, 114, 094308
24. Gao, N.; Li, J.; Jiang, Q. Bandgap Opening in Silicene: Effect of Substrates Chem. Phys. Lett. 2014, 592, 222-226
25. Fairbrother, D. H.; Roberts, J. G.; Rizzi, S.; Somorjai, G. A. Structure of Monolayer and Multilayer Magnesium Chloride Films Grown on Pd(111) Langmuir 1997, 13, 2090-2096
26. Fairbrother, D.; Roberts, J. G.; Somorjai, G. A. The Growth of Magnesium Chloride Monolayer and Multilayer Structures on Different Transition Metal (Pt, Pd, Rh) Single Crystals with Varied Orientations Surf. Sci. 1998, 399, 109-122
27. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-energy Calculations Using a Plane-wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
28. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-wave Method Phys. Rev. B 1999, 59, 1758-1775
29. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
30. Grimme, S. Semiempirical GGA-type Density Functional Constructed with a Long-range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
31. 2 at High Pressures Phys. Rev. B 2008, 78, 134106
32. 2 Phys. Rev. Lett. 1997, 78, 4063-4066
33. 2; An Ab Initio Study J. Phys.: Condens. Matter 1992, 4, 3873
34. Pies, W.; Weiss, A. In Key Elements: F, Cl, Br, I. Landolt- Börnstein-Group III Condensed Matter; Hellwege, K.-H.; Hellwege, A., Eds.; Springer: Berlin, 1973; Vol. 7a; pp 520-529.
35. 2 Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 2003, 59, i136-i138
36. Huang, S.; Kang, W.; Yang, L. Electronic Structure and Quasiparticle Bandgap of Silicene Structures Appl. Phys. Lett. 2013, 102, 133106
37. Sadeghi, H. Electrical Transport Model of Silicene as a Channel of Field Effect Transistor J. Nanosci. Nanotechnol. 2014, 14, 4178-4184
38. Ni, Z.; Liu, Q.; Tang, K.; Zheng, J.; Zhou, J.; Qin, R.; Gao, Z.; Yu, D.; Lu, J. Tunable Bandgap in Silicene and Germanene Nano Lett. 2012, 12, 113-118
39. Drummond, N. D.; Zólyomi, V.; Fal'ko, V. I. Electrically Tunable Band Gap in Silicene Phys. Rev. B 2012, 85, 075423
40. Quhe, R.; Zheng, J.; Luo, G.; Liu, Q.; Qin, R.; Zhou, J.; Yu, D.; Nagase, S.; Mei, W.-N.; Gao, Z.; Lu, J. Tunable and Sizable Band Gap of Single-layer Graphene Sandwiched between Hexagonal Boron Nitride NPG Asia Mater. 2012, 4, e6