First-principles study of strong rectification and negative differential resistance induced by charge distribution in single molecule

Journal of Chemical Physics

Volumn 132, Issue 21, 2010, Pages

  Min, Y ^a   Yao, K L ^a,b   Fu, H H ^a   Liu, Z L ^a   Li, Q ^a  

^a HUAZHONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b INTERNATIONAL CENTRE FOR MATERIALS PHYSICS   (China)

Author keywords

[No Author keywords available]

Indexed keywords

FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; GOLD ELECTRODES; NEGATIVE DIFFERENTIAL RESISTANCES; NON-EQUILIBRIUM GREEN'S FUNCTION; RECTIFICATION EFFECTS; SINGLE MOLECULE; THIOLATES; TRANSPORT CHARACTERISTICS; TRANSPORT SYSTEMS;

CHARGE DISTRIBUTION; CHARGED PARTICLES; GREEN'S FUNCTION; MOLECULES; NEGATIVE RESISTANCE;

DENSITY FUNCTIONAL THEORY;

EID: 77953608085     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3447380     Document Type: Article

References (21)

1. A. Aviram and M. A. Ratner, Chem. Phys. Lett. CHPLBC 0009-2614 29, 277 (1974). 10.1016/0009-2614(74)85031-1
2. J. C. Ellenbogen and J. Love, Proc. IEEE IEEPAD 0018-9219 88, 386 (2000). 10.1109/5.838115
3. R. Liu, S. H. Ke, W. T. Yang, and H. U. Baranger, J. Chem. Phys. JCPSA6 0021-9606 124, 024718 (2006). 10.1063/1.2141955 (Pubitemid 43100245)
4. I. W. Lyo and P. Avouris, Science SCIEAS 0036-8075 245, 1369 (1989). 10.1126/science.245.4924.1369
5. P. Bedrossian, D. M. Chen, K. Mortensen, and J. A. Golovchenko, Nature (London) NATUAS 0028-0836 342, 258 (1989). 10.1038/342258a0
6. X. W. Tu, G. Mikaelian, and W. Ho, Phys. Rev. Lett. PRLTAO 0031-9007 100, 126807 (2008). 10.1103/PhysRevLett.100.126807 (Pubitemid 351468995)
7. S. M. Sze, Physics of Semiconductor Devices, 2nd ed. (Wiley, New York, 1981).
8. R. H. Mathews, J. P. Sage, T. C. L. G. Sollner, S. D. Calawa, C. -L. Chen, L. J. Mahoney, P. A. Maki, and K. M. Molvar, Proc. IEEE IEEPAD 0018-9219 87, 596 (1999). 10.1109/5.752517
9. S. Lenfant, C. Krzeminski, C. Delerue, G. Allan, and D. Vuillaume, Nano Lett. NALEFD 1530-6984 3, 741 (2003). 10.1021/nl034162f (Pubitemid 37140591)
10. ATOMISTIX TOOLKIT version 2008.02, Atomistix A/S, www.quantumwise.com; M. Brandbyge, J. -L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro, Phys. Rev. B PRBMDO 0163-1829 65, 165401 (2002) 10.1103/PhysRevB.65.165401; J. Taylor, H. Guo, and J. Wang, Phys. Rev. B PRBMDO 0163-1829 63, 245407 (2001). 10.1103/PhysRevB.63.245407
11. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Unquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter JCOMEL 0953-8984 14, 2745 (2002). 10.1088/0953-8984/14/11/302 (Pubitemid 34288362)
12. J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 23, 5048 (1981). 10.1103/PhysRevB.23.5048
13. N. Troullier and J. L. Martins, Phys. Rev. B PRBMDO 0163-1829 43, 1993 (1991). 10.1103/PhysRevB.43.1993
14. E. Artacho, D. Sanchez-Portal, P. Ordeján, A. Garcia, and J. M. Soler, Phys. Status Solidi B PSSBBD 0370-1972 215, 809 (1999). 10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0
15. M. R. Sterling, O. Dolgounitcheva, V. G. Zakrzewski, Y. Dahnovsky, and J. V. Ortiz, Int. J. Quantum Chem. IJQCB2 0020-7608 107, 3228 (2007). 10.1002/qua.21502 (Pubitemid 47607231)
16. Y. Dahnovsky and J. V. Ortiz, J. Chem. Phys. JCPSA6 0021-9606 124, 144114 (2006). 10.1063/1.2187973
17. O. Dolgounitcheva, V. G. Zakrzewski, M. R. Sterling, A. Kletsov, Y. Dahnovsky, and J. V. Ortiz, Int. J. Quantum Chem. IJQCB2 0020-7608 106, 3387 (2006). 10.1002/qua.21125 (Pubitemid 44726716)
18. Y. Dahnovsky, V. G. Zakrzewski, A. Kletsov, and J. V. Ortiz, J. Chem. Phys. JCPSA6 0021-9606 123, 184711 (2005). 10.1063/1.2121447 (Pubitemid 41580127)
19. W. D. Wheeler and Y. Dahnovsky, J. Chem. Phys. JCPSA6 0021-9606 129, 154112 (2008). 10.1063/1.2996360
20. W. D. Wheeler and Y. Dahnovsky, J. Phys. Chem. C JPCCCK 1932-7447 112, 13769 (2008). 10.1021/jp804799g
21. K. Stokbro, J. Taylor, and M. Brandbyge, J. Am. Chem. Soc. JACSAT 0002-7863 125, 3674 (2003). 10.1021/ja028229x (Pubitemid 36512337)