Investigation of the electric and thermoelectric properties of metallo-phthalocyanine molecular junctions with planar and axial configuration.

In this paper, we investigated the electrical and thermoelectrical properties of single Metallo-Phthalocyanine (MPc) molecule trapped between couple of gold electrodes. The effect of varying the core metal type (M= Mn, Co, Ni, and Zn) with two different connections to the gold electrodes planar and axial configurations on the electron transport has been introduced. The results reveal that almost in all cases, except for (Mn-Pc), electrical conductance (G) around Fermi energy is higher in planar than in axial connection. Thermoelectrical properties such as thermal conductance (k), Seebeck coefficient (S) and figure of merit (ZT) are then investigated. It was found that in all structures, except for (Mn-Pc), (S) and (k) around Fermi energy are higher in planar than in axial connection. Consequently, (ZT) was found to be barely affected for both (Co-Pc) and (Zn-Pc) in both configurations. However, in axial connection, (ZT) enhanced significantly for (Mn-Pc) and for (Ni-Pc). Thus, by varying the core metal of the (MPc) single molecular junction and the structural connection with electrodes, the electrical and thermoelectrical properties can be tuned to provide good candidate structures for next-generation nano-scale applications. [ABSTRACT FROM AUTHOR]