Density functional tight-binding for self-consistent computation of the transport properties of molecular electronic devices

Alessandro Pecchia; Luca Latessa; Aldo Di Carlo; Paolo Lugli

doi:10.1117/12.507121

27 October 2003 Density functional tight-binding for self-consistent computation of the transport properties of molecular electronic devices

Alessandro Pecchia, Luca Latessa, Aldo Di Carlo, Paolo Lugli

Author Affiliations +

Proceedings Volume 5219, Nanotubes and Nanowires; (2003) https://doi.org/10.1117/12.507121
Event: Optical Science and Technology, SPIE's 48th Annual Meeting, 2003, San Diego, California, United States

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.

Citation Download Citation

Alessandro Pecchia, Luca Latessa, Aldo Di Carlo, and Paolo Lugli "Density functional tight-binding for self-consistent computation of the transport properties of molecular electronic devices", Proc. SPIE 5219, Nanotubes and Nanowires, (27 October 2003); https://doi.org/10.1117/12.507121

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