Exploration of structures of two-dimensional boron-silicon compounds with sp2 silicon

Journal of Physical Chemistry Letters

Volumn 4, Issue 4, 2013, Pages 561-567

  Dai, Jun ^a   Zhao, Yu ^a   Wu, Xiaojun ^b   Yang, Jinlong ^b   Zeng, Xiao Cheng ^a,b  

^a UNIVERSITY OF NEBRASKA LINCOLN   (United States)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

density functional theory; electronic properties; phonon spectra; sp2 bonding silicon; structure search

Indexed keywords

ALL METAL; B ATOMS; DYNAMICAL STABILITY; LOWEST ENERGY STRUCTURE; OUT OF PLANE BUCKLING; PHONON SPECTRUM; SI ATOMS; SI COMPOUNDS; STABLE STRUCTURES;

ATOMS; BORON; CALCULATIONS; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; PHONONS; SEMICONDUCTING SILICON COMPOUNDS; SILICON; STABILITY; STOICHIOMETRY; TWO DIMENSIONAL;

CRYSTAL ATOMIC STRUCTURE;

EID: 84874159168     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz302000q     Document Type: Article

References (58)

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 (Pubitemid 39440910)
2. Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Katsnelson, M. I.; Grigorieva, I. V.; Dubonos, S. V.; Firsov, A. A. Two-Dimensional Gas of Massless Dirac Fermions in Graphene Nature 2005, 438, 197-200 (Pubitemid 41599867)
3. Novoselov, K. S.; McCann, E.; Morozov, S. V.; Falko, V. I.; Katsnelson, M. I.; Zeitler, U.; Jiang, D.; Schedin, F.; Geim, A. K. Unconventional Quantum Hall Effect and Berry's Phase of 2π in Bilayer Graphene Nat. Phys. 2006, 2, 177-180 (Pubitemid 43553498)
4. Zhang, Y. B.; Tan, Y. W.; Stormer, H. L.; Kim, P. Experimental Observation of the Quantum Hall Effect and Berry's Phase in Graphene Nature 2005, 438, 201-204 (Pubitemid 41599868)
5. Jin, C.; Lin, F.; Suenaga, K.; Iijima, S. Fabrication of a Freestanding Boron Nitride Single Layer and Its Defect Assignments Phys. Rev. Lett. 2009, 102, 195505
6. 2: A New Direct-Gap Semiconductor Phys. Rev. Lett. 2010, 105, 136805
7. Coleman, J. N.; Lotya, M.; O'Neill, A.; Bergin, S. D.; King, P. J.; Khan, U.; Young, K.; Gaucher, A.; De, S.; Smith, R. J. Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials Science 2011, 331, 568-571
8. 2 ultrathin Nanosheets: High Two-Dimensional Conductivity for In-plane Supercapacitors J. Am. Chem. Soc. 2011, 133, 17832-17838
9. 2 Ultrathin Nanosheets for Novel Touchless Positioning Interface Adv. Mater. 2012, 24, 1969-1974
10. Sun, Y.; Cheng, H.; Gao, S.; Sun, Z.; Liu, Q.; Liu, Q.; Lei, F.; Yao, T.; He, J.; Wei, S. Freestanding Tin Disulfide Single-Layers Realizing Efficient Visible-Light Water Splitting Angew. Chem., Int. Ed. 2012, 51, 8727-8731
11. Sun, Y.; Sun, Z.; Gao, S.; Cheng, H.; Liu, Q.; Piao, J.; Yao, T.; Wu, C.; Hu, S.; Wei, S. Fabrication of Flexible and Freestanding Zinc Chalcogenide Single Layers Nat. Commun. 2012, 3, 1057
12. Takeda, K.; Shiraishi, K. Theoretical Possibility of Stage Corrugation in Si and Ge Analogs of Graphite Phys. Rev. B 1994, 50, 14916
13. Guzmán-Verri, G. G.; Lew Yan Voon, L. C. Electronic Structure of Silicon-Based Nanostructures Phys. Rev. B 2007, 76, 075131
14. Cahangirov, S.; Topsakal, M.; Akturk, E.; Sahin, H.; Ciraci, S. Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium Phys. Rev. Lett. 2009, 102, 236804
15. Sahin, H.; Cahangirov, S.; Topsakal, M.; Bekaroglu, E.; Akturk, E.; Senger, R. T.; Ciraci, S. Monolayer Honeycomb Structures of Group-IV Elements and III-V Binary Compounds: First-Principles Calculations Phys. Rev. B 2009, 80, 155453
16. Tang, H.; Ismail-Beigi, S. Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets Phys. Rev. Lett. 2007, 99, 115501/1-4
17. Tang, H.; Ismail-Beigi, S. First-Principles Study of Boron Sheets and Nanotubes Phys. Rev. B 2010, 82, 115412
18. Miller, J. New Sheet Structures May be the Basis for Boron Nanotubes Phys. Today 2007, 60, 20-21
19. 100 Fullerene, Structural Transitions in Boron Nanostructures, and a Comparative Study of α- and γ-Boron and Sheets J. Phys. Chem. C 2010, 114, 4362-4375
20. Penev, E. S.; Bhowmick, S.; Sadrzadeh, A.; Yakobson, A. I. Polymorphism of the Two-Dimensional Boron Nano Lett. 2012, 12, 2441
21. Wu, X.; Dai, J.; Zhao, Y.; Zhuo, Z.; Yang, J.; Zeng, X. Two-Dimensional Boron Monolayer Sheets ACS Nano 2012, 6, 7443-7453
22. Zhang, P.; Li, X. D.; Hu, C. H.; Wu, S. Q.; Zhu, Z. Z. First-Principles Studies of the Hydrogenation Effects in Silicene Sheets Phys. Lett. A 2012, 376, 1230-1233
23. Lalmi, B.; Oughaddou, H.; Enriquez, H.; Kara, A.; Vizzini, S.; Ealet, B.; Aufray, B. Epitaxial Growth of a Silicene Sheet Appl. Phys. Lett. 2010, 97, 223109
24. Bai, J.; Tanaka, H.; Zeng, X. C. Graphene-like Bilayer Hexagonal Silicon Polymorph Nano Res. 2010, 3, 694-700
25. De Padova, P.; Quaresima, C.; Perfetti, P.; Olivieri, B.; Leandri, C.; Aufray, B.; Vizzini, S.; Le Lay, G. Growth of Straight, Atomically Perfect, Highly Metallic Silicon Nanowires with Chiral Asymmetry Nano Lett. 2008, 8, 271-275 (Pubitemid 351177813)
26. Aufray, B.; Kara, A.; VIzzini, S.; Oughaddou, H.; Léandri, C.; Ealet, B.; Le Lay, G. Graphene-like Silicon Nanoribbons on Ag(110): A Possible Formation of Silicene Appl. Phys. Lett. 2010, 96, 183102
27. De Padova, P.; Quaresima, C.; Ottaviani, C.; Sheverdyaeva, P. M.; Moras, P.; Carbone, C.; Topwal, D.; Olivieri, B.; Kara, A.; Oughaddou, H. Evidence of Graphene-like Electronic Signature in Silicene Nanoribbons Appl. Phys. Lett. 2010, 96, 261905
28. 2-like Hybridization of Silicon Valence Orbitals in Silicene Nanoribbons Appl. Phys. Lett. 2010, 98, 081909
29. 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
30. Feng, B.; Ding, Z.; Meng, S.; Yao, Y.; He, X.; Cheng, P.; Chen, L.; Wu, K. Evidence of Silicene in Honeycomb Structures of Silicon on Ag(111) Nano Lett. 2012, 12, 3507-3511
31. Chen, L.; Liu, C. C.; Feng, B.; He, X.; Cheng, P.; Ding, Z.; Meng, S.; Yao, Y.; Wu, K. Evidence for Dirac Fermions in a Honeycomb Lattice Based on Silicon Phys. Rev. Lett. 2012, 109, 056804
32. Fleurence, A.; Friedlein, R.; Ozaki, T.; Kawai, H.; Wang, Y.; Kamada-Takamura, Y. Experimental Evidence for Epitaxial Silicene on Diboride Thin Films Phys. Rev. Lett. 2012, 108, 245501
33. 2C Graphene, Nanotubes and Nanoribbons Nano Lett. 2009, 9, 1577-1582
34. Luo, X.; Yang, J.; Liu, H.; Wu, X.; Wang, Y.; Ma, Y.; Wei, S. H.; Gong, X.; Xiang, H. Predicting Two-Dimensional Boron-Carbon Compounds by Global Optimization Method J. Am. Chem. Soc. 2011, 133, 16285-16290
35. 2 Silagraphene and Its One-Dimensional Derivatives: Where Planer Tetracoordinate Silicon Happens J. Am. Chem. Soc. 2011, 133, 900-908
36. Xiang, H.; Huang, B.; Li, Z. Y.; Wei, S. H.; Yang, J. L.; Gong, X. G. Ordered Semiconducting Nitrogen-Graphene Alloys Phys. Rev. X 2012, 2, 011003
37. Topsakal, M.; Cahangirov, S.; Bekaroglu, E.; Ciraci, S. First-Principles Study of Zinc Oxide Honeycomb Structures Phys. Rev. B 2009, 80, 235119
38. Li, H.; Dai, J.; Li, J.; Zhang, S.; Zhou, J.; Zhang, L.; Chu, W.; Chen, D.; Zhao, H.; Yang, J. Electronic Structures and Magnetic Properties of GaN Sheets and Nanoribbons J. Phys. Chem. C 2010, 114, 11390-11394
39. SÌahin, H.; Cahangirov, S.; Topsakal, M.; Bekaroglu, E.; Akturk, E.; Senger, R. T.; Ciraci, S. Monolyer Honeycomb Structures of Group-IV Elements and III-V Binary Compounds: First-Principles Calculations Phys. Rev. B 2009, 80, 155453
40. 6 C. R. Acad. Sci., Paris 1900, 131, 139
41. 4 Nature 1960, 185, 456
42. Pi, X.; Chen, X.; Yang, D. First-Principles Study of 2.2 nm Silicon Nanocrystals Doped with Boron J. Phys. Chem. C 2011, 115, 9838-9843
43. Bourgeois, E.; Blasé, X. Superconductivity in Doped Cubic Silicon: An Ab Initio Study Appl. Phys. Lett. 2007, 90, 142511
44. Hansson, A.; de Brito Mota, F.; Rivelino, R. Metallic Behavior in Low-Dimensional Honeycomb SiB Crystal: A First-Principles Prediction of Atomic Structure and Electronic Properties Phys. Rev. B 2012, 86, 195416
45. Wang, Y. C.; Lv, J.; Zhu, L.; Ma, Y. M. Crystal Structure Prediction via Particle-Swarm Optimization Phys. Rev. B 2010, 82, 094116
46. Schleyer, P. v. R.; Boldyrev, A. I. A New General Strategy for Achieving Planar Tetracoordinate Geometries for Carbon and Other Second Row Periodic Elements J. Chem. Soc., Chem. Comm. 1991, 1536-1538
47. Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I. QUANTUM ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials J. Phys.: Condens. Matter. 2009, 21, 395502/1-19
48. Silvi, B.; Savin, A. Classification of Chemical Bonds Based on Topological Analysis of Electron Localization Functions Nature 1994, 371, 683
49. Savin, A.; Nesper, R.; Wenger, S.; Fäsler, T. F. ELF: The Electron Localization Function Angew. Chem., Int. Ed. 1997, 36, 1808-1832
50. Kennedy, J.; Eberhart, R. C. Particle Swarm Optimization. Proceedings of the IEEE International Conference on Neural Network, Piscataway, NJ, 1995; pp 1942-1948.
51. http://www.swarmintelligence.org/
52. Zhu, L.; Wang, H.; Wang, Y.; Lv, J.; Ma, Y.; Cui, Q.; Ma, Y.; Zou, G. Substitutional Alloy of Bi and Te at High Pressure Phys. Rev. Lett. 2011, 106, 145501
53. 4 Form of Dense Oxygen Proc. Natl. Acad. Sci.U.S.A. 2012, 109, 751-753
54. 3-Hybridized Carbon under Cold Compression J. Am. Chem. Soc. 2012, 134, 7530-7538
55. Kresse, G.; Furthmüller, J. Efficiency of Ab Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set J. Comput. Mater. Sci. 1996, 6, 15-50 (Pubitemid 126412269)
56. 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
57. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
58. Csonka, G.; Perdew, J.; Ruzsinszky, A.; Philipsen, P.; LebeÌgue, S.; Paier, J.; Vydrov, O.; ángyán, J. Accessing the Performance of Recent Density Functionals for Bulk Solids Phys. Rev. B 2009, 79, 155107