Electronic structure, transport, and collective effects in molecular layered systems

Beilstein Journal of Nanotechnology
Torsten HahnJens Kortus

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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Citations

Dec 14, 2017·Beilstein Journal of Nanotechnology·Georgeta Salvan, Dietrich R T Zahn
May 15, 2020·Physical Chemistry Chemical Physics : PCCP·Xianmin ZhangGaowu Qin

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Software Mentioned

NRLMOL
GPAW code

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