Phys. Rev. Lett. 84, 979–982 (2000)

First-Principles Calculation of Transport Properties of a Molecular Device

Abstract

References

Citing Articles (408)

Download: PDF (112 kB) Buy this article Export: BibTeX or EndNote (RIS)

M. Di Ventra¹, S. T. Pantelides^1,2, and N. D. Lang³
¹Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235
²Solid State Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831
³IBM Research Division, Thomas J. Watson Research Center, Yorktown Heights, New York 10598

Received 20 April 1999; published in the issue dated 31 January 2000

We report first-principles calculations of the current-voltage ( I-V) characteristics of a molecular device and compare with experiment. We find that the shape of the I-V curve is largely determined by the electronic structure of the molecule, while the presence of single atoms at the molecule-electrode interface play a key role in determining the absolute value of the current. The results show that such simulations would be useful for the design of future microelectronic devices for which the Boltzmann-equation approach is no longer applicable.

URL:

http://link.aps.org/doi/10.1103/PhysRevLett.84.979

DOI:

10.1103/PhysRevLett.84.979

PACS:

73.40.Jn, 73.40.Cg, 73.40.Gk, 85.65.+h

Use of the American Physical Society websites and journals implies that the user has read and agrees to our Terms and Conditions and any applicable Subscription Agreement. Physical Review®, Physical Review Letters®, Reviews of Modern Physics®, and Physical Review Special Topics® are trademarks of the American Physical Society.

Citation Search:

Phys. Rev. Lett. 84, 979–982 (2000)

First-Principles Calculation of Transport Properties of a Molecular Device

See Also