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Volumn 78, Issue 23, 2008, Pages

Tailoring the Fermi level of the leads in molecular-electronic devices

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EID: 58049104593     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.235412     Document Type: Article
Times cited : (9)

References (36)
  • 5
    • 0037103050 scopus 로고    scopus 로고
    • 10.1016/S0301-0104(02)00446-9
    • Y. Xue, S. Datta, and M. A. Ratner, Chem. Phys. 281, 151 (2002). 10.1016/S0301-0104(02)00446-9
    • (2002) Chem. Phys. , vol.281 , pp. 151
    • Xue, Y.1    Datta, S.2    Ratner, M.A.3
  • 7
    • 0037826934 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.67.195315
    • Y. Fujimoto and K. Hirose, Phys. Rev. B 67, 195315 (2003). 10.1103/PhysRevB.67.195315
    • (2003) Phys. Rev. B , vol.67 , pp. 195315
    • Fujimoto, Y.1    Hirose, K.2
  • 10
    • 10344228738 scopus 로고    scopus 로고
    • 10.1016/j.cplett.2004.10.136
    • J. Jiang, W. Lu, and Y. Luo, Chem. Phys. Lett. 400, 336 (2004). 10.1016/j.cplett.2004.10.136
    • (2004) Chem. Phys. Lett. , vol.400 , pp. 336
    • Jiang, J.1    Lu, W.2    Luo, Y.3
  • 15
    • 33750170786 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.74.161405
    • R. Stadler and K. W. Jacobsen, Phys. Rev. B 74, 161405 (R) (2006). 10.1103/PhysRevB.74.161405
    • (2006) Phys. Rev. B , vol.74 , pp. 161405
    • Stadler, R.1    Jacobsen, K.W.2
  • 16
    • 36149017856 scopus 로고
    • 10.1103/PhysRev.49.519
    • G. Breit and E. Wigner, Phys. Rev. 49, 519 (1936). 10.1103/PhysRev.49.519
    • (1936) Phys. Rev. , vol.49 , pp. 519
    • Breit, G.1    Wigner, E.2
  • 17
    • 2842515744 scopus 로고
    • 10.1103/PhysRev.124.1866
    • U. Fano, Phys. Rev. 124, 1866 (1961). 10.1103/PhysRev.124.1866
    • (1961) Phys. Rev. , vol.124 , pp. 1866
    • Fano, U.1
  • 20
    • 0013340782 scopus 로고    scopus 로고
    • 10.1016/S1369-7021(02)00637-5
    • D. Braun, Mater. Today 5, 32 (2002). 10.1016/S1369-7021(02)00637-5
    • (2002) Mater. Today , vol.5 , pp. 32
    • Braun, D.1
  • 21
    • 0042113153 scopus 로고
    • 10.1103/PhysRev.140.A1133
    • W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 24
    • 58049097874 scopus 로고    scopus 로고
    • We have to mention that it is not completely clear that sulfur is the best atom to couple to alkali leads. A complete study of the possible coupling atoms is beyond the scope of this work, but we do not expect the main conclusions to be affected by this point because in general the qualitative trends in the zero-bias transport characteristics do not depend too much on the coupling atom (Ref.).
    • We have to mention that it is not completely clear that sulfur is the best atom to couple to alkali leads. A complete study of the possible coupling atoms is beyond the scope of this work, but we do not expect the main conclusions to be affected by this point because in general the qualitative trends in the zero-bias transport characteristics do not depend too much on the coupling atom (Ref.).
  • 27
    • 58049098642 scopus 로고    scopus 로고
    • Based on calculations with the BDT molecule, a SZP basis is enough to accurately describe the results of this work. We note that the inclusion of polarization orbitals is a key factor to correctly reproduce the states above the Fermi level, in particular the LUMO, whereas the inclusion of double zetas only produces a shift in the energy of the isolated systems which is corrected when they become coupled.
    • Based on calculations with the BDT molecule, a SZP basis is enough to accurately describe the results of this work. We note that the inclusion of polarization orbitals is a key factor to correctly reproduce the states above the Fermi level, in particular the LUMO, whereas the inclusion of double zetas only produces a shift in the energy of the isolated systems which is corrected when they become coupled.
  • 28
    • 26144450583 scopus 로고
    • 10.1103/PhysRevB.23.5048
    • J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 30
    • 0242679689 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.68.115406
    • Y. Xue and M. A. Ratner, Phys. Rev. B 68, 115406 (2003). 10.1103/PhysRevB.68.115406
    • (2003) Phys. Rev. B , vol.68 , pp. 115406
    • Xue, Y.1    Ratner, M.A.2
  • 32
    • 58049106649 scopus 로고    scopus 로고
    • We are aware that the position of this orbital is not exactly given by DFT (Refs.), but it is the trend in the change in the Fermi level and its movement from the middle of the gap toward higher-conductance values that is of particular interest.
    • We are aware that the position of this orbital is not exactly given by DFT (Refs.), but it is the trend in the change in the Fermi level and its movement from the middle of the gap toward higher-conductance values that is of particular interest.
  • 34
  • 35
    • 58049106121 scopus 로고    scopus 로고
    • note
    • For K, Rb, and Cs the HOMO was so thin that the energy grid used to plot the transmission coefficients was not enough to represent it.
  • 36
    • 58049098137 scopus 로고    scopus 로고
    • note
    • We would like to point out, however, that from an experimental point of view the use of alkali electrodes would be a difficult task due to the high reactivity of such materials.


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