Semiconducting Graphene on Silicon from First-Principles Calculations

ACS Nano

Volumn 9, Issue 8, 2015, Pages 8562-8568

  Dang, Xuejie ^a   Dong, Huilong ^a   Wang, Lu ^a   Zhao, Yanfei ^a   Guo, Zhenyu ^a   Hou, Tingjun ^a   Li, Youyong ^a   Lee, Shuit Tong ^a  

^a SOOCHOW UNIVERSITY   (China)

Author keywords

band gap; graphene; graphene Si interaction; silicon

Indexed keywords

BOND STRENGTH (CHEMICAL); CALCULATIONS; ELECTRONIC PROPERTIES; ENERGY GAP; MONOLAYERS; PASSIVATION; SEMICONDUCTING SILICON; SILICON;

BAND GAP ENGINEERING; BILAYER GRAPHENE; DEVICE DESIGN; ELECTRIC CONDUCTION; FIRST-PRINCIPLES CALCULATION; FUTURE APPLICATIONS; PROVIDE GUIDANCES; SI TECHNOLOGY;

GRAPHENE;

EID: 84940099350     PISSN: 19360851     EISSN: 1936086X     Source Type: Journal    
DOI: 10.1021/acsnano.5b03722     Document Type: Article

References (59)

1. Geim, A. K.; Novoselov, K. S. The Rise of Graphene Nat. Mater. 2007, 6, 183-191 10.1038/nmat1849
2. Lu, G. H.; Yu, K. H.; Wen, Z. H.; Chen, J. H. Semiconducting Graphene: Converting Graphene from Semimetal to Semiconductor Nanoscale 2013, 5, 1353-1368 10.1039/c2nr32453a
3. Wong, S. L.; Huang, H.; Wang, Y.; Cao, L.; Qi, D.; Santoso, I.; Chen, W.; Wee, A. T. S. Quasi-free-standing Epitaxial Graphene on SiC (0001) by Fluorine Intercalation from a Molecular Source ACS Nano 2011, 5, 7662-7668 10.1021/nn202910t
4. Natan, A.; Hersam, M. C.; Seideman, T. Insights into Graphene Functionalization by Single Atom Doping Nanotechnology 2013, 24, 505715 10.1088/0957-4484/24/50/505715
5. Huang, L.; Pan, Y.; Pan, L.; Gao, M.; Xu, W.; Que, Y.; Zhou, H.; Wang, Y.; Du, S.; Gao, H.-J. Intercalation of Metal Islands and Films at the Interface of Epitaxially Grown Graphene and Ru (0001) Surfaces Appl. Phys. Lett. 2011, 99, 163107 10.1063/1.3653241
6. Walter, A. L.; Jeon, K.-J.; Bostwick, A.; Speck, F.; Ostler, M.; Seyller, T.; Moreschini, L.; Kim, Y. S.; Chang, Y. J.; Horn, K. Highly p-Doped Epitaxial Graphene Obtained by Fluorine Intercalation Appl. Phys. Lett. 2011, 98, 184102 10.1063/1.3586256
7. Sutter, P.; Sadowski, J. T.; Sutter, E. A. Chemistry under Cover: Tuning Metal- Graphene Interaction by Reactive Intercalation J. Am. Chem. Soc. 2010, 132, 8175-8179 10.1021/ja102398n
8. Oostinga, J. B.; Heersche, H. B.; Liu, X.; Morpurgo, A. F.; Vandersypen, L. M. Gate-Induced Insulating State in Bilayer Graphene Devices Nat. Mater. 2008, 7, 151-157 10.1038/nmat2082
9. Zhou, S.; Gweon, G.-H.; Fedorov, A.; First, P.; De Heer, W.; Lee, D.-H.; Guinea, F.; Neto, A. C.; Lanzara, A. Substrate-Induced Bandgap Opening in Epitaxial Graphene Nat. Mater. 2007, 6, 770-775 10.1038/nmat2003
10. Craciun, M.; Russo, S.; Yamamoto, M.; Oostinga, J. B.; Morpurgo, A.; Tarucha, S. Trilayer Graphene Is a Semimetal with a Gate-Tunable Band Overlap Nat. Nanotechnol. 2009, 4, 383-388 10.1038/nnano.2009.89
11. Jin, L.; Fu, Q.; Mu, R.; Tan, D.; Bao, X. Pb Intercalation Underneath a Graphene Layer on Ru (0001) and Its Effect on Graphene Oxidation Phys. Chem. Chem. Phys. 2011, 13, 16655-16660 10.1039/c1cp21843c
12. Nagashima, A.; Tejima, N.; Oshima, C. Electronic States of the Pristine and Alkali-Metal-Intercalated Monolayer Graphite/Ni (111) Systems Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50, 17487 10.1103/PhysRevB.50.17487
13. Virojanadara, C.; Watcharinyanon, S.; Zakharov, A.; Johansson, L. I. Epitaxial Graphene on 6 H-SiC and Li Intercalation Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 82, 205402 10.1103/PhysRevB.82.205402
14. Riedl, C.; Coletti, C.; Iwasaki, T.; Zakharov, A.; Starke, U. Quasi-Free-Standing Epitaxial Graphene on SiC Obtained by Hydrogen Intercalation Phys. Rev. Lett. 2009, 103, 246804 10.1103/PhysRevLett.103.246804
15. Varykhalov, A.; Sánchez-Barriga, J.; Shikin, A.; Biswas, C.; Vescovo, E.; Rybkin, A.; Marchenko, D.; Rader, O. Electronic and Magnetic Properties of Quasifreestanding Graphene on Ni Phys. Rev. Lett. 2008, 101, 157601 10.1103/PhysRevLett.101.157601
16. Kosynkin, D. V.; Higginbotham, A. L.; Sinitskii, A.; Lomeda, J. R.; Dimiev, A.; Price, B. K.; Tour, J. M. Longitudinal Unzipping of Carbon Nanotubes to Form Graphene Nanoribbons Nature 2009, 458, 872-876 10.1038/nature07872
17. Barone, V.; Peralta, J. E. Magnetic Boron Nitride Nanoribbons with Tunable Electronic Properties Nano Lett. 2008, 8, 2210-2214 10.1021/nl080745j
18. Ritter, K. A.; Lyding, J. W. The Influence of Edge Structure on the Electronic Properties of Graphene Quantum Dots and Nanoribbons Nat. Mater. 2009, 8, 235-242 10.1038/nmat2378
19. Son, Y.-W.; Cohen, M. L.; Louie, S. G. Energy Gaps in Graphene Nanoribbons Phys. Rev. Lett. 2006, 97, 216803 10.1103/PhysRevLett.97.216803
20. Yang, L.; Park, C.-H.; Son, Y.-W.; Cohen, M. L.; Louie, S. G. Quasiparticle Energies and Band Gaps in Graphene Nanoribbons Phys. Rev. Lett. 2007, 99, 186801 10.1103/PhysRevLett.99.186801
21. Boukhvalov, D.; Katsnelson, M. Destruction of Graphene by Metal Adatoms Appl. Phys. Lett. 2009, 95, 023109 10.1063/1.3160551
22. Premlal, B.; Cranney, M.; Vonau, F.; Aubel, D.; Casterman, D.; De Souza, M.; Simon, L. Surface Intercalation of Gold Underneath a Graphene Monolayer on SiC (0001) Studied by Scanning Tunneling Microscopy and Spectroscopy Appl. Phys. Lett. 2009, 94, 263115 10.1063/1.3168502
23. Velasco, J. M.; Kelaidis, N.; Xenogiannopoulou, E.; Raptis, Y.; Tsoutsou, D.; Tsipas, P.; Speliotis, T.; Pilatos, G.; Likodimos, V.; Falaras, P. Electronic Band Structure Imaging of Three Layer Twisted Graphene on Single Crystal Cu (111) Appl. Phys. Lett. 2013, 103, 213108 10.1063/1.4832477
24. Gierz, I.; Suzuki, T.; Weitz, R. T.; Lee, D. S.; Krauss, B.; Riedl, C.; Starke, U.; Höchst, H.; Smet, J. H.; Ast, C. R. Electronic Decoupling of an Epitaxial Graphene Monolayer by Gold Intercalation Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 235408 10.1103/PhysRevB.81.235408
25. Cheng, Y.; Schwingenschlögl, U. A Route to Strong p-Doping of Epitaxial Graphene on SiC Appl. Phys. Lett. 2010, 97, 193304 10.1063/1.3515848
26. Ruan, M.; Hu, Y.; Guo, Z.; Dong, R.; Palmer, J.; Hankinson, J.; Berger, C.; De Heer, W. A. Epitaxial Graphene on Silicon Carbide: Introduction to Structured Graphene MRS Bull. 2012, 37, 1138-1147 10.1557/mrs.2012.231
27. Ohta, T.; El Gabaly, F.; Bostwick, A.; McChesney, J. L.; Emtsev, K. V.; Schmid, A. K.; Seyller, T.; Horn, K.; Rotenberg, E. Morphology of Graphene Thin Film Growth on SiC (0001) New J. Phys. 2008, 10, 023034 10.1088/1367-2630/10/2/023034
28. Varchon, F.; Feng, R.; Hass, J.; Li, X.; Nguyen, B. N.; Naud, C.; Mallet, P.; Veuillen, J.-Y.; Berger, C.; Conrad, E. H. Electronic Structure of Epitaxial Graphene Layers on SiC: Effect of the Substrate Phys. Rev. Lett. 2007, 99, 126805 10.1103/PhysRevLett.99.126805
29. 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: Condens. Matter Mater. Phys. 2007, 76, 073103 10.1103/PhysRevB.76.073103
30. Joshi, N.; Ghosh, P. Substrate-Induced Changes in the Magnetic and Electronic Properties of Hexagonal Boron Nitride Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 235440 10.1103/PhysRevB.87.235440
31. Sławińska, J.; Zasada, I.; Klusek, Z. Energy Gap Tuning in Graphene on Hexagonal Boron Nitride Bilayer System Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 81, 155433 10.1103/PhysRevB.81.155433
32. Lari, L.; Hughes, G.; Muramoto, K.; Hirohata, A.; Shiraishi, M.; Lazarov, V. In Correlation of Microstructure and Transport Properties of Multilayered Graphene Spin Valves on SiO2/Si; Journal of Physics: Conference Series, IOP Publishing, 2013; p 012048.
33. Kang, Y.-J.; Kang, J.; Chang, K. Electronic Structure of Graphene and Doping Effect on SiO2 Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 115404 10.1103/PhysRevB.78.115404
34. Nguyen, T. C.; Otani, M.; Okada, S. Semiconducting Electronic Property of Graphene Adsorbed on (0001) Surfaces of SiO2 Phys. Rev. Lett. 2011, 106, 106801 10.1103/PhysRevLett.106.106801
35. Lahiri, J.; Miller, T.; Adamska, L.; Oleynik, I. I.; Batzill, M. Graphene Growth on Ni (111) by Transformation of a Surface Carbide Nano Lett. 2011, 11, 518-522 10.1021/nl103383b
36. Fuentes-Cabrera, M.; Baskes, M. I.; Melechko, A. V.; Simpson, M. L. Bridge Structure for the Graphene/Ni (111) System: a First Principles Study Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 035405 10.1103/PhysRevB.77.035405
37. Nobis, D.; Potenz, M.; Niesner, D.; Fauster, T. Image-Potential States of Graphene on Noble-Metal Surfaces Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 88, 195435 10.1103/PhysRevB.88.195435
38. Gamo, Y.; Nagashima, A.; Wakabayashi, M.; Terai, M.; Oshima, C. Atomic Structure of Monolayer Graphite Formed on Ni (111) Surf. Sci. 1997, 374, 61-64 10.1016/S0039-6028(96)00785-6
39. Ohta, T.; Bostwick, A.; Seyller, T.; Horn, K.; Rotenberg, E. Controlling the Electronic Structure of Bilayer Graphene Science 2006, 313, 951-954 10.1126/science.1130681
40. Zhang, Y.; Tang, T.-T.; Girit, C.; Hao, Z.; Martin, M. C.; Zettl, A.; Crommie, M. F.; Shen, Y. R.; Wang, F. Direct Observation of a Widely Tunable Bandgap in Bilayer Graphene Nature 2009, 459, 820-823 10.1038/nature08105
41. Castro, E. V.; Novoselov, K.; Morozov, S.; Peres, N.; Dos Santos, J. L.; Nilsson, J.; Guinea, F.; Geim, A.; Neto, A. C. Biased Bilayer Graphene: Semiconductor with a Gap Tunable by the Electric Field Effect Phys. Rev. Lett. 2007, 99, 216802 10.1103/PhysRevLett.99.216802
42. Hackley, J.; Ali, D.; DiPasquale, J.; Demaree, J.; Richardson, C. Graphitic Carbon Growth on Si (111) Using Solid Source Molecular Beam Epitaxy Appl. Phys. Lett. 2009, 95, 133114 10.1063/1.3242029
43. Xu, Y.; He, K.; Schmucker, S.; Guo, Z.; Koepke, J.; Wood, J.; Lyding, J.; Aluru, N. Inducing Electronic Changes in Graphene Through Silicon (100) Substrate Modification Nano Lett. 2011, 11, 2735-2742 10.1021/nl201022t
44. Moon, J.; Curtis, D.; Bui, S.; Marshall, T.; Wheeler, D.; Valles, I.; Kim, S.; Wang, E.; Weng, X.; Fanton, M. Top-Gated Graphene Field-Effect Transistors Using Graphene on Si (111) Wafers IEEE Electron Device Lett. 2010, 31, 1193-1195 10.1109/LED.2010.2065792
45. Tayran, C.; Zhu, Z.; Baldoni, M.; Selli, D.; Seifert, G.; Tománek, D. Optimizing Electronic Structure and Quantum Transport at the Graphene-Si (111) Interface: An Ab Initio Density-Functional Study Phys. Rev. Lett. 2013, 110, 176805 10.1103/PhysRevLett.110.176805
46. Shinde, P. P.; Kumar, V. Direct Band Gap Opening in Graphene by BN Doping: Ab Initio Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2011, 84, 125401 10.1103/PhysRevB.84.125401
47. Mulliken, R. S. Electronic Population Analysis on LCAO-MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies J. Chem. Phys. 1955, 23, 1841-1846 10.1063/1.1740589
48. McCann, E. Asymmetry Gap in the Electronic Band Structure of Bilayer Graphene Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 74, 161403 10.1103/PhysRevB.74.161403
49. Delley, B. From Molecules to Solids with the DMol3 Approach J. Chem. Phys. 2000, 113, 7756-7764 10.1063/1.1316015
50. Delley, B. Fast Calculation of Electrostatics in Crystals and Large Molecules J. Phys. Chem. 1996, 100, 6107-6110 10.1021/jp952713n
51. Perdew, J. P.; Wang, Y. Accurate and Simple Analytic Representation of the Electron-Gas Correlation Energy Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 45, 13244-13249 10.1103/PhysRevB.45.13244
52. Charlier, J.-C.; Gonze, X.; Michenaud, J.-P. Graphite Interplanar Bonding: Electronic Delocalization and van der Waals Interaction EPL (Europhysics Letters) 1994, 28, 403 10.1209/0295-5075/28/6/005
53. Ooi, N.; Rairkar, A.; Adams, J. B. Density Functional Study of Graphite Bulk and Surface Properties Carbon 2006, 44, 231-242 10.1016/j.carbon.2005.07.036
54. Okada, Y.; Tokumaru, Y. Precise Determination of Lattice Parameter and Thermal Expansion Coefficient of Silicon between 300 and 1500 K J. Appl. Phys. 1984, 56, 314-320 10.1063/1.333965
55. Persson, C.; Lindefelt, U. Detailed Band Structure for 3C-, 2H-, 4H-, 6H-SiC, and Si around the Fundamental Band Gap Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 10257-10260 10.1103/PhysRevB.54.10257
56. Ng, M.-F.; Zhou, L.; Yang, S.-W.; Sim, L. Y.; Tan, V. B. C.; Wu, P. Theoretical Investigation of Silicon Nanowires: Methodology, Geometry, Surface Modification, and Electrical Conductivity Using a Multiscale Approach Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76, 155435 10.1103/PhysRevB.76.155435
57. Leu, P. W.; Svizhenko, A.; Cho, K. Ab Initio Calculations of the Mechanical and Electronic Properties of Strained Si Nanowires Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 235305 10.1103/PhysRevB.77.235305
58. Heyd, J.; Peralta, J. E.; Scuseria, G. E.; Martin, R. L. Energy Band Gaps and Lattice Parameters Evaluated with the Heyd-Scuseria-Ernzerhof Screened Hybrid Functional J. Chem. Phys. 2005, 123, 174101 10.1063/1.2085170
59. Zhang, R. Q.; Zheng, W. T.; Jiang, Q. External Electric Field Modulated Electronic and Structural Properties of <111> Si Nanowires J. Phys. Chem. C 2009, 113, 10384-10389 10.1021/jp809455w