Electronic Transport Properties of Sandwich-Type Phthalocyanine Th(Pc)2

Abstract

Sandwich-type phthalocyanines, a significant branch of phthalocyanine complexes, exhibit unique electrical and magnetic properties, making them highly promising for applications in novel molecular devices such as single-molecule magnets and field-effect transistors. Actinide elements, with their strong electron correlations and relativistic effects, contribute to forming actinide sandwich-type phthalocyanines with distinctive electronic structural characteristics. However, research on the transport mechanism of these complexes is still in its early stages. In this study, the electronic structure and electron transport properties of Th(Pc)2 are investigated using the non-equilibrium Green’s function combined with density functional theory (NEGF-DFT). We discovered that simply altering the contact position of the electrodes with Th(Pc)2 significantly changes its equilibrium conductance, indicating the potential application as molecular switches. Additionally, we observed that Th(Pc)2 exhibits negative differential resistance in specific bias voltage ranges. These findings are crucial for the rapid advancement of the molecular electronics field.