Electronic structure, transport, and collective effects in molecular layered systems.
Beilstein J Nanotechnol
; 8: 2094-2105, 2017.
Article
en En
| MEDLINE
| ID: mdl-29090111
ABSTRACT
The great potential of organic heterostructures for organic device applications is exemplified by the targeted engineering of the electronic properties of phthalocyanine-based systems. The transport properties of two different phthalocyanine systems, a pure copper phthalocyanine (CoPc) and a flourinated copper phthalocyanine-manganese phthalocyanine (F16CoPc/MnPc) heterostructure, are investigated by means of density functional theory (DFT) and the non-equilibrium Green's function (NEGF) approach. Furthermore, a master-equation-based approach is used to include electronic correlations beyond the mean-field-type approximation of DFT. We describe the essential theoretical tools to obtain the parameters needed for the master equation from DFT results. Finally, an interacting molecular monolayer is considered within a master-equation approach.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Beilstein J Nanotechnol
Año:
2017
Tipo del documento:
Article
País de afiliación:
Alemania