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

TL;DR

This study uses first principles calculations to explore how electronic correlations in metal(II)-phthalocyanine molecules affect their electronic and transport properties, revealing their potential in molecular nanoelectronics.

Contribution

It demonstrates the importance of exchange-correlation functional choice and shows how different metal centers influence device functionality.

Findings

M(II)Pc molecules can act as molecular conductors or spin valves.

Electronic correlations significantly affect electronic structure analysis.

Device simulations indicate potential for nanoelectronic applications.

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.