Nanoscale dielectric capacitors composed of graphene and boron nitride layers: A first-principles study of high capacitance at nanoscale

Journal of Physical Chemistry C

Volumn 117, Issue 29, 2013, Pages 15327-15334

  Özçelik, V Ongun ^a   Ciraci, S ^a  

^a BILKENT UNIVERSITY   (Turkey)

Author keywords

[No Author keywords available]

Indexed keywords

CAPACITIVE BEHAVIOR; DIELECTRIC CAPACITORS; ELECTRIC POTENTIAL DIFFERENCE; FIRST PRINCIPLES; FIRST-PRINCIPLES STUDY; QUANTUM SIZE EFFECTS; SELF-CONSISTENT FIELD; SUPER CAPACITOR;

BORON NITRIDE; CAPACITORS; ELECTRIC FIELDS; GRAPHENE; SEPARATION;

NANOTECHNOLOGY;

EID: 84881074825     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp403706e     Document Type: Article

References (60)

1. Winter, M.; Brodd, R. J. What Are Batteries, Fuel Cells, and Supercapacitors? Chem. Rev. 2004, 104, 4245-4270
2. Pandolfo, A. G.; Hollenkamp, A. F. Carbon Properties and Their Role in Supercapacitors J. Power Sources 2006, 157, 11-27
3. Yildirim, T.; Ciraci, S. Titanium-Decorated Carbon Nanotubes as a Potential High-Capacity Hydrogen Storage Medium Phys. Rev. Lett. 2005, 94, 175501
4. Durgun, E.; Ciraci, S.; Zhou, W.; Yildirim, T. Transition-Metal-Ethylene Complexes as High-Capacity Hydrogen-Storage Media Phys. Rev. Lett. 2006, 97, 226102
5. Stoller, M. D.; Park, S.; Zhu, Y.; An, J.; Ruoff, R. S. Graphene-Based Ultracapacitors Nano Lett. 2008, 8, 3498-3502
6. Burke, A. Ultracapacitors: Why, How and Where Is the Technology? J. Power Sources 2000, 91, 37-50
7. Holme, T. P.; Prinz, F. B.; Stockum, P. B. High Energy Storage Capacitor by Embedding Tunneling Nano-Structures U. S. Pat. Appl. Publ. 2010, 91, 1-16
8. Zeng, H.; Sun, H.; Luo, W.; Huang, W.; Wang, Z. Nanoscale Capacitance Spectroscopy Characterization of AlGaN/GaN Heterostructure by Current-Sensing Atomic Force Microscopy J. Appl. Phys. 2009, 105, 094319
9. Stengel, M.; Spaldin, N. A. Origin of the Dielectric Dead Layer in Nanoscale Capacitors Nature 2006, 443, 679-682
10. 2 Electrode Used in Aqueous Electrochemical Capacitor Chem. Mater. 2004, 16, 3184-3190
11. Rudge, A.; Davey, J.; Raistrick, I.; Gottesfeld, S.; Ferraris, J. P. Conducting Polymers as Active Materials in Electrochemical Capacitors J. Power Sources 1994, 47, 89-107
12. Liu, C. G.; Liu, M.; Li, F.; Cheng, H. M. Frequency Response Characteristics of Single-Walled Carbon Nanotubes as Supercapacitor Electrode Material Appl. Phys. Lett. 2008, 92, 143108
13. Niu, C. M.; Sichel, E.; Hoch, R.; Moy, D.; Tennent, H. High Power Electrochemical Capacitors Based on Carbon Nanotube Electrodes Appl. Phys. Lett. 1997, 70, 1480
14. Futaba, D. N.; Hata1, K.; Yamada, T.; Hiraoka, T.; Hayamizu, Y.; Kakudate, Y.; Tanaike, O.; Hatori, H.; Yumura, M.; Iijima, S. Shape-Engineerable and Highly Densely Packed Single-Walled Carbon Nanotubes and Their Application as Super-Capacitor Electrodes Nat. Mater. 2006, 5, 987-994
15. Kalugin, O. N.; Chaban, V. V.; Loskutov, V. V.; Prezhdo, O. V. Uniform Diffusion of Acetonitrile Inside Carbon Nanotubes Favors Supercapacitor Performance Nano Lett. 2008, 8, 2126-2130
16. Sorel, S.; Khan, U.; Coleman, J. N. Flexible, Transparent Dielectric Capacitors with Nanostructured Electrodes Appl. Phys. Lett. 2012, 101, 101106
17. 3 Capacitor on Glass Substrate J. Appl. Phys. 2007, 102, 084107
18. Lee, J. Y.; Connor, S. T.; Cui, Y.; Peumans, P. Solution-Processed Metal Nanowire Mesh Transparent Electrodes Nano Lett. 2008, 8, 689-692
19. 3 Nanowires Nano Lett. 2013, 13, 1373-1379
20. 3 and a Ferroelectric Polymer ACS Nano 2009, 3, 2581-2592
21. Tang, H.; Lin, Y.; Andrews, C.; Sodano, H. A. Nanocomposites with Increased Energy Density through High Aspect Ratio PZT Nanowires Nanotechnology 2011, 22, 015702
22. Novoselov, K. S.; Geim, 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
23. Netto, C.; Guinea, F.; Peres, N. M.; Novoselov, K. S.; Geim, A. K. The Electronic Properties of Graphene Rev. Mod. Phys. 2009, 81, 109-162
24. Geim, A. K. Graphene: Status and Prospects Science 2009, 324, 1530-1534
25. Geim, A. K.; Novoselov, K. S. The Rise of Graphene Nat. Mater. 2007, 6, 183-191
26. Yongchao, S.; Samulski, E. T. Exfoliated Graphene Separated by Platinum Nanoparticles Chem. Mater. 2008, 20, 6792-6797
27. Vivekchand, S. R. C.; Rout, C. S.; Subrahmanyam, K. S.; Govindaraj, A.; Rao, C. N. Graphene-Based Electrochemical Supercapacitors J. Chem. Sci. 2008, 120, 9-13
28. Yoo, J. J.; Balakrishnan, K.; Huang, J.; Meunier, V.; Sumpter, B. G.; Srivastava, A.; Conway, M.; Reddy, A. L. M.; Yu, J.; Vajtai, R.; Ajayan, P. M. Ultrathin Planar Graphene Supercapacitors Nano Lett. 2011, 11, 1423-1427
29. Yu, G. L.; Jalil, R.; Belle, B.; Mayorov, A. S.; Blake, P.; Schedin, F.; Morozov, S. V.; Ponomarenko, L. A.; Chiappini, F.; Wiedmann, S.; Zeitler, U.; Katsnelson, M. I.; Geim., A. K.; Novoselov, K. S.; Elias, D. C. Interaction Phenomena in Graphene Seen Through Quantum Capacitance Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 3282-3286
30. Liu, Z.; Song, L.; Zhao, S.; Huang, J.; Ma, L.; Zhang, J.; Lou, J.; Ajayan, P. M. Direct Growth of Graphene/Hexagonal Boron Nitride Stacked Layers Nano Lett. 2011, 11, 2032-2037
31. Özçelik, V. O.; Cahangirov, S.; Ciraci, S. Epitaxial Growth Mechanisms of Graphene and Effects of Substrates Phys. Rev. B 2012, 85, 235456
32. Sachs, B.; Wehling, T. O.; Katsnelson, M. I.; Lichtenstein, A. I. Adhesion and Electronic Structure of Graphene on Hexagonal Boron Nitride Phys. Rev. B 2011, 84, 195414
33. Topsakal, M.; Aktürk, E.; Ciraci, S. First-Principles Study of Two and One Dimensional Honeycomb Structures of Boron Nitride Phys. Rev. B 2009, 79, 115442
34. Özçelik, V. O.; Ciraci, S. Size Dependence in the Stabilities and Electronic Properties of α-Graphyne and Its Boron Nitride Analogue J. Phys. Chem. C 2013, 117, 2175-2182
35. Ataca, C.; Ciraci, S. Perpendicular Growth of Carbon Chains on Graphene from First-Principles Phys. Rev. B 2011, 83, 235417
36. Özçelik, V. O.; Ciraci, S. Self-Assembly Mechanisms of Short Atomic Chains on Single-Layer Graphene and Boron Nitride Phys. Rev. B 2012, 86, 155421
37. Chan, K. T.; Lee, H.; Cohen, M. L. Gated Adatoms on Graphene Studied with First-Principles Calculations Phys. Rev. B 2011, 83, 035405
38. Chan, K. T.; Lee, H.; Cohen, M. L. Possibility of Transforming the Electronic Structure of One Species of Graphene Adatoms into That of Another by Application of Gate Voltage: First-Principles Calculations Phys. Rev. B 2011, 84, 165419
39. Suarez, A. M.; Radovic, L. R.; Bar-Ziv, E.; Sofo, J. O. Gate-Voltage Control of Oxygen Diffusion on Graphene Phys. Rev. Lett. 2011, 106, 146802
40. Topsakal, M.; Ciraci, S. Effects of Static Charging on Exfoliation of Layered Crystals Phys. Rev. B 2012, 85, 045121
41. Gurel, H. H.; Özçelik, V. O.; Ciraci, S. Effects of Charging and Perpendicular Electric Field on the Properties of Silicene and Germanene J. Phys.: Condens. Matter 2013, arXiv:1306.5891
42. Topsakal, M.; Gurel, H. H.; Ciraci, S. Effects of Charging and Electric Field on Graphene J. Phys. Chem. C 2013, 117, 5943-5952
43. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
44. Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B 1991, 43, 1993-2006
45. Soler, J. M.; Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. The SIESTA Method for Ab Initio Order-N Materials Simulation J. Phys.: Condens. Matter 2002, 14, 2745-2779
46. Markov, G.; Payne, M. C. Periodic Boundary Conditions in Ab Initio Calculations Phys. Rev. B 1995, 51, 4014-4022
47. Giannozzi, P. Quantum ESPRESSO: A Modular and Open-Source Software Project for Quantum Simulations of Materials J. Phys.: Condens. Matter 2009, 21, 395502
48. 2 J. Phys. Chem. C 2011, 115, 16354-16361
49. Perdew, J.; Chevary, J.; Vosko, S.; Jakson, K.; Pederson, M.; Singh, M.; Fiolhais, C. Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation Phys. Rev. B 1992, 46, 6671-6687
50. Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
51. Kresse, G.; Furthmuller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
52. Wallbank, J. R.; Patel, A. A.; Mucha-Kruczynski, M.; Geim, A. K.; Fal'ko, V. I. Generic Miniband Structure of Graphene on a Hexagonal Substrate Phys. Rev. B 2013, 87, 245408
53. Sahin, H.; Cahangirov, S.; Topsakal, M.; Bekaroglu, E.; Akturk, E.; Senger, R.; Ciraci, S. Monolayer Honeycomb Structures of Group-IV Elements and III-V Binary Compounds: First-Principles Calculations Phys. Rev. B 2009, 80, 155453
54. Watanabe, K.; Taniguchi, T.; Kando, H. Direct Bandgap Properties and Evidence for Ultraviolet Lasing of Hexagonal Boron Nitride Single Crystal Nat. Mater. 2004, 3, 404-409
55. 2 Nanoribbons and Their Defects J. Phys. Chem. C 2011, 115, 3934-3941
56. Ataca, C.; Sahin, H.; Ciraci, S. Stable, Single-Layer MX2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-like Structure J. Phys. Chem. C 2012, 116, 8983-8999
57. Zener, C. Theory of Electric Breakdown of Solid Dielectrics Proc. R. Soc. London 1934, 145, 523-529
58. Geick, R.; Perry, C. H.; Ruppercht, G. Normal Modes in Hexagonal Boron Nitride Phys. Rev. 1966, 146, 543-547
59. 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
60. Sutter, P.; Cortes, R.; Lahiri, J.; Sutter, E. Interface Formation in Monolayer Graphene Boron Nitride Heterostructures Nano Lett. 2012, 12, 4869-4874