Higher harmonics and ac transport from time dependent density functional theory
arXiv:1305.3746 · doi:10.1007/s10825-013-0488-1
Abstract
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.
submitted to J. Comp. Elec. (special issue)
References in corpus (8)
- Optical Rectification and Field Enhancement in a Plasmonic Nanogap
- Time-dependent density-functional theory for open systems
- A time-dependent approach to electron pumping in open quantum systems
- Incompleteness of the Landauer Formula for Electronic Transport
- Modeling elastic and photoassisted transport in organic molecular wires: length dependence and current-voltage characteristics
- Photoconductance of organic single-molecule contacts
- Role of electronic structure in photoassisted transport through atomic-sized contacts
- The Role of Bound States in Time-Dependent Quantum Transport