Abstract
The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S–Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.
Highlights
Metal phthalocyanines (MPcs) constitute a family of medium sized molecular semiconductors, which are of considerable interest for numerous applications such as chemical sensors [1], fuel cells [2], solar cells [3], and optoelectronic devices [4]
In this paper we studied systematically the magnetic, electronic and transport properties of metal phtahlocyanines and fluorinated MPcs connected to Au leads, including some MPc molecules which are chemically unstable
The MMs are largely determined by the hybridization between d metal and Au states near the Fermi energy
Summary
Metal phthalocyanines (MPcs) constitute a family of medium sized molecular semiconductors, which are of considerable interest for numerous applications such as chemical sensors [1], fuel cells [2], solar cells [3], and optoelectronic devices [4]. The photoconductivity of MPcs has been studied intensively with the purpose of increasing the electrical conductivity of devices based on these molecules [7]. CuPc has been contacted with Au atomic chains on NiAl substrate by Nazin et al [22], who observed a shift and splitting of the molecular orbitals as well as modifications of the electrode orbitals by scanning tunneling microscopy. Fieldeffect transistors and metal–insulator–semiconductor diodes have been used to study the transport through CuPc for different leads such as Ca, Au, and F4TCNQ/Au, demonstrating both electron or hole transport with a strong dependence on the geometry of the molecule-metal contact [23]. To overcome the weak interaction between Au contacts and MPcs, S atoms have been added, leading to a distinct molecular bonding.
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