Atomistic modeling of dynamical quantum transport

Oppenlaender, Christian and Korff, Bjoern and Frauenheim, Thomas and Niehaus, Thomas A. (2013) Atomistic modeling of dynamical quantum transport. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250 (11). pp. 2349-2354. ISSN 0370-1972, 1521-3951

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Abstract

We present dynamical transport calculations based on a tight-binding approximation to adiabatic time-dependent density functional theory (TD-DFTB). The reduced device density matrix is propagated through the Liouville-vonNeumann equation. For the model system, 1,4-benzenediol coupled to aluminum leads, we are able to confirm the equality of the steady state current resulting from a time-dependent calculation to a static calculation in the conventional Landauer framework. We also investigate the response of the junction subjected to alternating bias voltages with frequencies up to the optical regime. Here we can clearly identify capacitive behaviour of the molecular device and a significant resonant enhancement of the conductance. The results are interpreted using an analytical single level model comparing the device transmission and admittance. In order to aid future calculations under alternating bias, we shortly review the use of Fourier transform techniques to obtain the full frequency response of the device from a single current trace.

Item Type: Article
Uncontrolled Keywords: JUNCTIONS; density functional based tight-binding (DFTB); molecular electronics; time-dependent density functional theory (TDDFT)
Subjects: 500 Science > 530 Physics
Divisions: Physics > Institute of Theroretical Physics > Chair Professor Grifoni > Group Milena Grifoni
Depositing User: Dr. Gernot Deinzer
Date Deposited: 25 Mar 2020 12:33
Last Modified: 25 Mar 2020 12:33
URI: https://pred.uni-regensburg.de/id/eprint/15694

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