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Proceedings Paper

Density functional tight-binding for self-consistent computation of the transport properties of molecular electronic devices
Author(s): Alessandro Pecchia; Luca Latessa; Aldo Di Carlo; Paolo Lugli
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Paper Abstract

Density Functional theory calculations combined with non-equilibrium Green's function technique have been used to compute electronic transport in organic molecules. In our approach the system Hamiltonian is obtained by means of a self-consistent density-functional tight-binding (DFTB) method. This approach allows a first- principle treatment of systems comprising a large number of atoms. The implementation of the non-equilibrium Green's function technique on the DFTB code allows us to perform computations of the electronic transport properties of organic and inorganic molecular-scale devices. The non-equilibrium Green's functions are used to compute the electronic density self-consistently with the the open-boundary conditions naturally encountered in transport problems and the boundary conditions imposed by the potentials at the contacts. The Hartree potential of the density-functional Hamiltonian is obtained by solving the three-dimensional Poisson's equation involving the non-equilibrium charge density.

Paper Details

Date Published: 27 October 2003
PDF: 8 pages
Proc. SPIE 5219, Nanotubes and Nanowires, (27 October 2003);
Show Author Affiliations
Alessandro Pecchia, Univ. degli Studi di Roma (Italy)
Luca Latessa, Univ. degli Studi di Roma (Italy)
Aldo Di Carlo, Univ. degli Studi di Roma (Italy)
Paolo Lugli, Univ. degli Studi di Roma (Italy)

Published in SPIE Proceedings Vol. 5219:
Nanotubes and Nanowires
Akhlesh Lakhtakia; Sergey Maksimenko, Editor(s)

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