Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine based devices

Abstract

Using first principles calculations in the framework of Density Functional Theory, we investigated the electronic and transport properties of metal(II)-phthalocyanine (M(II)Pc) systems, both in a single molecule configuration and in a model-device geometry. In particular, using the Copper(II)- and Manganese(II)-Pc as prototypical examples, we studied how electronic correlations on the central metal-ion influence the analysis of the electronic structure of the system and we demonstrated that the choice of the exchange-correlation functional, also beyond the standard local or gradient corrected level, is of crucial importance for a correct interpretation of the data. Finally, our electronic transport simulations have shown that M(II)Pc-based devices can act selectively as molecular conductors, as in the case of Copper, or as spin valves, as in the case of Manganese, demonstrating once more the great potential of these systems for molecular nanoelectronics applications.

12 pages, 5 figures. Nanotechnology (2007), in press

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Cited by in corpus (9)

• Maximally localized Wannier functions: Theory and applications
• Electronic Structure of Copper Phthalocyanine: a Comparative Density Functional Theory Study
• Subspace representations in ab initio methods for strongly correlated systems
• First-principles quantum transport simulation of CuPc on Au(111) and Ag(111)
• Electronic transport properties of (fluorinated) metal phthalocyanine
• Electronic excitations of potassium intercalated manganese phthalocyanine investigated by electron energy-loss spectroscopy
• Electronic properties of Mn-Phthalocyanine - C${}_{60}$ bulk heterojunctions: combining photoemission and electron energy-loss spectroscopy
• Many-body correlations and coupling in benzene-dithiol junctions
• Electronic transport through the phtalocyanine molecule in atomic contacts Co