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

Fallaque, Joel; Rodríguez-González, Sandra; Martín, Fernando; Díaz Blanco, Cristina

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

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Official URL

https://doi.org/10.1088/1361-648X/ac89c4

Publication date

2022

Authors

Fallaque, Joel

Rodríguez-González, Sandra

Martín, Fernando

Díaz Blanco, Cristina

Publisher

Institute of Physics

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URI

https://hdl.handle.net/20.500.14352/92075

Citation

Fallaque, Joel G., et al. «Self-energy corrected DFT-NEGF for conductance in molecular junctions: an accurate and efficient implementation for TRANSIESTA package applied to Au electrodes». Journal of Physics: Condensed Matter, vol. 34, n.o 43, octubre de 2022, p. 435901. https://doi.org/10.1088/1361-648X/ac89c4.

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 non-equilibrium Green functions 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.