An efficient coarse-grained approach for the electron transport through large molecular systems under dephasing environment

Daijiro Nozaki (), Raul Bustos-Marún, Carlos J. Cattena, Gianaurelio Cuniberti and Horacio M. Pastawski
Additional contact information
Daijiro Nozaki: Institute for Materials Science and Max Bergmann Center of Biomaterials
Raul Bustos-Marún: Instituto de Física Enrique Gaviola and Facultad de Matemática Astronomía y Física, Universidad Nacional de Córdoba, Ciudad Universitaria
Carlos J. Cattena: Instituto de Física Enrique Gaviola and Facultad de Matemática Astronomía y Física, Universidad Nacional de Córdoba, Ciudad Universitaria
Gianaurelio Cuniberti: Institute for Materials Science and Max Bergmann Center of Biomaterials
Horacio M. Pastawski: Instituto de Física Enrique Gaviola and Facultad de Matemática Astronomía y Física, Universidad Nacional de Córdoba, Ciudad Universitaria

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 4, 1-7

Abstract: Abstract Dephasing effects in electron transport in molecular systems connected between contacts average out the quantum characteristics of the system, forming a bridge to the classical behavior as the size of the system increases. For the evaluation of the conductance of the molecular systems which have sizes within this boundary domain, it is necessary to include these dephasing effects. These effects can be calculated by using the D’Amato-Pastawski model. However, this method is computationally demanding for large molecular systems since transmission functions for all pairs of atomic orbitals need to be calculated. To overcome this difficulty, we develop an efficient coarse-grained model for the calculation of conductance of molecular junctions including decoherence. By analyzing the relationship between chemical potential and inter-molecular coupling, we find that the chemical potential drops stepwise in the systems with weaker inter-unit coupling. Using this property, an efficient coarse-grained algorithm which can reduce computational costs considerably without losing the accuracy is derived and applied to one-dimensional organic systems as a demonstration. This model can be used for the study of the orientation dependence of conductivity in various phases (amorphous, crystals, and polymers) of large molecular systems such as organic semiconducting materials.

Keywords: Mesoscopic; and; Nanoscale; Systems (search for similar items in EconPapers)
Date: 2016
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://link.springer.com/10.1140/epjb/e2016-70013-y Abstract (text/html)
Access to the full text of the articles in this series is restricted.

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:spr:eurphb:v:89:y:2016:i:4:d:10.1140_epjb_e2016-70013-y

Ordering information: This journal article can be ordered from
http://www.springer.com/economics/journal/10051

DOI: 10.1140/epjb/e2016-70013-y

Access Statistics for this article

The European Physical Journal B: Condensed Matter and Complex Systems is currently edited by P. Hänggi and Angel Rubio

More articles in The European Physical Journal B: Condensed Matter and Complex Systems from Springer, EDP Sciences
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().