Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes

Abstract

In view of the development and the importance that the studies of conductance through molecular junctions is acquiring, robust, reliable and easy-to-use theoretical tools are the most required. Here, we present an efficient implementation of the self-energy correction to density functional theory (DFT) non-equilibrium Green functions (NEGF) method for TRANSIESTA package. We have assessed the validity of our implementation using as benchmark systems a family of acene complexes with increasing number of aromatic rings and several anchoring groups. Our theoretical results show an excellent agreement with experimentally available measurements assuring the robustness and accuracy of our implementation.

High Seebeck Coefficient Achieved by Multinuclear Organometallic Molecular Junctions

“…Note that the calculation data obtained from TranSIESTA cannot be directly compared with that from the above-mentioned Gaussian DFT because these two methods often give different values of E F . In this regard, we used TranSIESTA only for qualitative comparisons in the shape of the transmission spectrum between Ru2 H and [ Ru2 H ] + . The transmission spectra exhibited increased orbital broadening upon the single-electron oxidation while there was little change in Δ E (Figure S17a and Table S7).…”

“…In this regard, we used TranSIESTA only for qualitative comparisons in the shape of the transmission spectrum between Ru2 H and [Ru2 H ] + . 45 The transmission spectra exhibited increased orbital broadening upon the single-electron oxidation while there was little change in ΔE (Figure S17a and Table S7). This suggests that the observed decrease in S upon the oxidation of Ru2 H to [Ru2 H ] + could be attributed to the enhanced orbital broadening.…”