Electronic Transport

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Electronic transport in a carbon nanotube

Keywords: BAND, DFTB, organic electronics, NEGF (Non-Equilibrium Green’s Function), lead, transmission function, current

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Electronic transport in a 1D gold chain

Keywords: BAND, DFTB, NEGF (Non-Equilibrium Green’s Function), metal wire, lead, transmission function, current

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Gate and Bias potentials

Keywords: BAND, NEGF (Non-Equilibrium Green’s Function), metal wire, gate potential, bias potential, transmission function, current

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Spin transport in Chromium wire

Keywords: BAND, NEGF (Non-Equilibrium Green’s Function), metal wire, spin, transmission function, current

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Au-(4,4’-bipyridine)-Au molecular junction

Keywords: DFTB, organic electronics, NEGF (Non-Equilibrium Green’s Function), metal wire, gate potential, tip, transmission function, current

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Electron and hole mobilities in organic electronics: charge transfer integrals

Keywords: ADF, charge transfer integrals, electronic coupling, Marcus theory, reorganization energies, hopping rates, field-effect transistors (OFETs), light-emitting diodes (OLEDs) and photovolatic cells (OPVs), effective mass tensor

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Band Structure and Effective Mass Tensors of Phosphorene

Keywords: BAND, nanomaterials, electronic band structure, band gap, effective mass