Citation: BAI Mei-Lin, WANG Ming-Lang, HOU Shi-Min. Theoretical Investigation of the Transition Voltages of Cu-Vacuum-Cu Tunneling Junctions[J]. Acta Physico-Chimica Sinica, ;2015, 31(8): 1474-1482. doi: 10.3866/PKU.WHXB201506112 shu

Theoretical Investigation of the Transition Voltages of Cu-Vacuum-Cu Tunneling Junctions

1.
1. Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Peking University, Beijing 100871, P. R. China;
2. Beida Beida Information Research BIR, Tianjin 300457, P. R. China

Received Date: 30 April 2015
Available Online: 11 June 2015
Fund Project: 国家自然科学基金(61321001) (61321001)国家重点基础研究发展规划项目(973) (2011CB933001, 2013CB933404)资助 (973) (2011CB933001, 2013CB933404)

The transition voltage of copper-vacuum-copper tunneling junctions with atomic protrusions on the electrode surface was investigated using the non-equilibrium Green's function formalism combined with density functional theory. Our calculations show that the transition voltages of Cu-vacuum-Cu junctions with atomically sharp electrodes are mainly determined by the local density of state (LDOS) of the 4p atomic orbitals of the protrusion, and are thus sensitive to the electrode orientation and the variation of the atomic configurations of surface protrusions. For Cu-vacuum-Cu junctions with (111)-oriented electrodes, the transition voltages were calculated to be about 1.40 and 2.40 V when the atomic protrusions were chosen to be one Cu adatom or a copper cluster with four atoms arranged in a pyramid configuration, respectively. The transition voltages of Cu-vacuum-Cu junctions with (100)-oriented electrodes were more different. When the atomic protrusion on the Cu(100) surface was a copper cluster with five atoms arranged in a pyramid configuration, the transition voltage was 1.70 V. In contrast, no transition voltage was observed for Cuvacuum- Cu junctions with one Cu adatom attached to the Cu(100) electrode surface even when the bias exceeded 1.80 V, which is caused by the LDOS of the 4p atomic orbitals of the Cu adatom on the Cu(100) surface being too extended. These results demonstrate the advantages of transition voltage spectroscopy as a tool for analyzing the electronic transport properties of metal-vacuum-metal tunneling junctions.
- Vacuum tunneling,
- Transition voltage spectroscopy,
- Electron transport,
- Non-equilibrium Green's function,
- Density functional theory
1. [1]
  
  (1) Tao, N. J. Nat. Nanotechnol. 2006, 1, 173. doi: 10.1038/nnano.2006.130
2. [2]
  (2) Song, H.; Reed, M. A.; Lee, T. Adv. Mater. 2011, 23, 1583. doi: 10.1002/adma.201004291
3. [3]
  (3) Beebe, J. M.; Kim, B.; Gadzuk, J. W.; Frisbie, C. D.; Kushmerick, J. G. Phys. Rev. Lett. 2006, 97, 026801. doi: 10.1103/PhysRevLett.97.026801
4. [4]
  (4) Beebe, J. M.; Kim, B.; Frisbie, C. D.; Kushmerick, J. G. ACS Nano 2008, 2, 827. doi: 10.1021/nn700424u
5. [5]
  (5) Liu, K.; Wang, X.; Wang, F. ACS Nano 2008, 2, 2315. doi: 10.1021/nn800475a
6. [6]
  (6) Pakoulev, A.V.; Burtman, V. J. Phys. Chem. C 2009, 113, 21413. doi: 10.1021/jp9056576
7. [7]
  (7) Wang, G.; Kim, T. W.; Jo, G.; Lee, T. J. Am. Chem. Soc. 2009, 131, 5980. doi: 10.1021/ja900773h
8. [8]
  (8) Song, H.; Kim, Y.; Jang, Y. H.; Jeong, H.; Reed, M. A.; Lee, T. Nature 2009, 462, 1039. doi: 10.1038/nature08639
9. [9]
  (9) Tan, A.; Sadat, S.; Reddy, P. Appl. Phys. Lett. 2010, 96, 013110. doi: 10.1063/1.3291521
10. [10]
  (10) Noy, G.; Ophir, A.; Selzer, Y. Angew. Chem. Int. Edit. 2010, 49, 5734. doi: 10.1002/anie.v49:33
11. [11]
  (11) Bennett, N.; Xu, G.; Esdaile, L. J.; Anderson, H. L.; Macdonald, J. E.; Elliott, M. Small 2010, 6, 2604. doi: 10.1002/smll.201001046
12. [12]
  (12) Choi, S. H.; Risko, C.; Delgado, M. C. R.; Kim, B.; Brédas, J. L.; Frisbie, C. D. J. Am. Chem. Soc. 2010, 132, 4358. doi: 10.1021/ja910547c
13. [13]
  (13) Song, H.; Kim, Y.; Jeong, H.; Reed, M. A.; Lee, T. J. Phys. Chem. C 2010, 114, 20431. doi: 10.1021/jp104760b
14. [14]
  (14) Song, H.; Kim, Y.; Jeong, H.; Reed, M. A.; Lee, T. J. Appl. Phys. 2011, 109, 102419. doi: 10.1063/1.3578345
15. [15]
  (15) Wang, G.; Kim, Y.; Na, S. I.; Kahng, Y. H.; Ku, J.; Park, S.; Jang, Y. H.; Kim, D. Y.; Lee, T. J. Phys. Chem. C 2011, 115, 17979. doi: 10.1021/jp204340w
16. [16]
  (16) Xiang, D.; Zhang, Y.; Pyatkov, F.; Offenhäusser, A.; Mayer, D. Chem. Commun. 2011, 47, 4760. doi: 10.1039/c1cc10144g
17. [17]
  (17) Guo, S.; Hihath, J.; Díez-Pérez, I.; Tao, N. J. Am. Chem. Soc. 2011, 133, 19189. doi: 10.1021/ja2076857
18. [18]
  (18) Ricoeur, G.; Lenfant, S.; Guérin, D.; Vuilanume, D. J. Phys. Chem. C 2012, 116, 20722. doi: 10.1021/jp305739c
19. [19]
  (19) Tan, A.; Balachandran, J.; Dunietz, B. D.; Jang, S. Y.; Gavini, V.; Reddy, P. Appl. Phys. Lett. 2012, 101, 243107. doi: 10.1063/1.4769986
20. [20]
  (20) Guo, S.; Zhou, G.; Tao, N. Nano Lett. 2013, 13, 4326. doi: 10.1021/nl4021073
21. [21]
  (21) Wang, K.; Hamill, J.; Zhou, J.; Guo, C.; Xu, B. Faraday Discuss. 2014, 174, 91.
22. [22]
  (22) Trouwborst, M. L.; Martin, C. A.; Smit, R. H. M.; Guédon, C. M.; Baart, T. A.; van der Molen, S. J.; van Ruitenbeek, J. M. Nano Lett. 2011, 11, 614. doi: 10.1021/nl103699t
23. [23]
  (23) Sotthewest, K.; Hellenthal, C.; Kumar, A.; Zandvliet, H. J. W. RSC Adv. 2014, 4, 32438. doi: 10.1039/C4RA04651J
24. [24]
  (24) Bâldea, I. Europhys. Lett. 2012, 98, 17010. doi: 10.1209/0295-5075/98/17010
25. [25]
  (25) Wu, K.; Bai, M.; Sanvito, S.; Hou, S. Nanotechnology 2013, 24, 025203. doi: 10.1088/0957-4484/24/2/025203
26. [26]
  (26) Bâldea, I. RSC Adv. 2014, 4, 33257. doi: 10.1039/C4RA04648J
27. [27]
  (27) Wu, K.; Bai, M.; Sanvito, S.; Hou. S. J. Chem. Phys. 2014, 141, 014707. doi: 10.1063/1.4886378
28. [28]
  (28) Néel, N.; Kröger, J.; Limot, L.; Frederiksen, T.; Brandbyge, M.; Berndt, R. Phys. Rev. Lett. 2007, 98, 065502. doi: 10.1103/PhysRevLett.98.065502
29. [29]
  (29) Schull, G.; Frederiksen, T.; Brandbyge, M.; Berndt, R. Phys. Rev. Lett. 2009, 103, 206803. doi: 10.1103/PhysRevLett.103.206803
30. [30]
  (30) Schull, G.; Frederiksen, T.; Arnau, A.; Sanchez-Portal, D.; Berndt, R. Nat. Nanotechnol. 2011, 6, 23. doi: 10.1038/nnano.2010.215
31. [31]
  (31) Caciuc, V.; Lennartz, M. C.; Atodiresei, N.; Tsukamoto, S.; Karthäuser, S.; Blügel, S. Phys. Status Solidi B 2013, 250, 2267. doi: 10.1002/pssb.201349076
32. [32]
  (32) Vitali, L.; Wahl, P.; Ohmann, R.; Bork, J.; Zhang, Y.; Diekhöner, L.; Kern, K. Phys. Status Solidi B 2013, 250, 2437. doi: 10.1002/pssb.201349246
33. [33]
  (33) Meir, Y.; Wingreen, N. S. Phys. Rev. Lett. 1992, 68, 2512. doi: 10.1103/PhysRevLett.68.2512
34. [34]
  (34) Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
35. [35]
  (35) Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
36. [36]
  (36) Xue, Y.; Datta, S.; Ratner, M. A. Chem. Phys. 2002, 281, 151. doi: 10.1016/S0301-0104(02)00446-9
37. [37]
  (37) Brandbyge, M.; Mozos, J. L.; Ordejón, P.; Taylor, J.; Stokbro, K. Phys. Rev. B 2002, 65, 165401. doi: 10.1103/PhysRevB.65.165401
38. [38]
  (38) Zhang, J.; Hou, S.; Li, R.; Qian, Z.; Han, R.; Shen, Z.; Zhao, X.; Xue, Z. Nanotechnology 2005, 16, 3057. doi: 10.1088/0957-4484/16/12/055
39. [39]
  (39) Li, R.; Zhang, J.; Hou, S.; Qian, Z.; Shen, Z.; Zhao, X.; Xue, Z. Chem. Phys. 2007, 336, 127. doi: 10.1016/j.chemphys.2007.06.011
40. [40]
  (40) Rocha, A. R.; Garcia-Suarez, V. M.; Bailey, S. W.; Lambert, C. J.; Ferrer, J.; Sanvito, S. Nature Mater. 2005, 4, 335. doi: 10.1038/nmat1349
41. [41]
  (41) Rocha, A. R.; García-Suárez, V. M.; Bailey, S.; Lambert, C.; Ferrer, J.; Sanvito, S. Phys. Rev. B 2006, 73, 085414. doi: 10.1103/PhysRevB.73.085414
42. [42]
  (42) Rungger, I.; Sanvito, S. Phys. Rev. B 2008, 78, 035407. doi: 10.1103/PhysRevB.78.035407
43. [43]
  (43) Soler, J. M.; Artacho, E.; Gale, J. D.; García, A.; Junquera, J.; Ordejón, P.; Sánchez-Portal, D. J. Phys.: Condens. Matter 2002, 14, 2745. doi: 10.1088/0953-8984/14/11/302
44. [44]
  (44) Troullier, N.; Martins, J. Phys. Rev. B 1991, 43, 1993. doi: 10.1103/PhysRevB.43.1993
45. [45]
  (45) García-Gil, S.; García, A.; Lorente, N.; Ordejón, P. Phys. Rev. B 2009, 79, 075441. doi: 10.1103/PhysRevB.79.075441
46. [46]
  (46) Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
47. [47]
  (47) Schwarz, F.; Lörtscher, E. J. Phys.: Condens. Matter 2014, 26, 474201. doi: 10.1088/0953-8984/26/47/474201
48. [48]
  (48) Ludoph, B.; van Ruitenbeek, J. M. Phys. Rev. B 2000, 61, 2273. doi: 10.1103/PhysRevB.61.2273
49. [49]
  (49) Michaelson, H. B. J. Appl. Phys. 1977, 48, 4729. doi: 10.1063/1.323539
50. [50]
  (50) Papaconstantopoulos, D. A. Handbook of the Band Structure of Elemental Solids; Plenum Press: New York, 1986.
51. [51]
  (51) Ke, S. H.; Baranger, H. U.; Yang, W. J. Chem. Phys. 2005, 123, 114701. doi: 10.1063/1.1993558
52. [52]
  (52) Tu. X.; Wang, M.; Sanvito, S.; Hou, S. J. Chem. Phys. 2014, 141, 194702. doi: 10.1063/1.4901945
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