Journal
PHYSICAL REVIEW LETTERS
Volume 84, Issue 5, Pages 979-982Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.84.979
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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would be useful for the design of future microelectronic devices for which the Boltzman-equation approach is no longer applicable.
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