First-principles calculation of transport properties of a molecular device
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-elect...
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| Veröffentlicht in: | Physical review letters 2000-01, Vol.84 (5), p.979-982 |
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| container_end_page | 982 |
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| container_issue | 5 |
| container_start_page | 979 |
| container_title | Physical review letters |
| container_volume | 84 |
| creator | Di Ventra M Pantelides, ST Lang, ND |
| description | 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would be useful for the design of future microelectronic devices for which the Boltzmann-equation approach is no longer applicable. |
| doi_str_mv | 10.1103/PhysRevLett.84.979 |
| format | Article |
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| fulltext | fulltext |
| identifier | ISSN: 0031-9007 |
| ispartof | Physical review letters, 2000-01, Vol.84 (5), p.979-982 |
| issn | 0031-9007 1079-7114 |
| language | eng |
| recordid | cdi_osti_scitechconnect_20215364 |
| source | American Physical Society Journals |
| subjects | ELECTRIC CONDUCTIVITY ELECTRODES ELECTRONIC STRUCTURE ENGINEERING GOLD INTERFACES MICROELECTRONICS MOLECULES THEORETICAL DATA TUNNEL EFFECT |
| title | First-principles calculation of transport properties of a molecular device |
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