Oppenlaender, Christian and Korff, Bjoern and Niehaus, Thomas A. (2013) Higher harmonics and ac transport from time dependent density functional theory. JOURNAL OF COMPUTATIONAL ELECTRONICS, 12 (3). pp. 420-427. ISSN 1569-8025,
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We report on dynamical quantum transport simulations for realistic molecular devices based on an approximate formulation of time-dependent Density Functional Theory with open boundary conditions. The method allows for the computation of various properties of junctions that are driven by alternating bias voltages. Besides the ac conductance for hexene connected to gold leads via thiol anchoring groups, we also investigate higher harmonics in the current for a benzenedithiol device. Comparison to a classical quasi-static model reveals that quantum effects may become important already for small ac bias and that the full dynamical simulations exhibit a much lower number of higher harmonics. Current rectification is also briefly discussed.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | TUNNELING-MICROSCOPY; RECTIFICATION; JUNCTIONS; FIELDS; CONDUCTANCE; Time-dependent Density Functional Theory; Molecular electronics; ac transport |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Thomas Niehaus |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 02 Apr 2020 08:21 |
| Last Modified: | 02 Apr 2020 08:21 |
| URI: | https://pred.uni-regensburg.de/id/eprint/16149 |
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