Layer-dependent quantum transport properties in sandwich-type phthalocyanines: a first-principles study

This is the authors' abstract. We don't add key points for this paper.

Sandwich-type phthalocyanines represent a distinct category of organic complexes characterized by remarkable electronic and magnetic properties. This study investigates the electron transport properties of thorium phthalocyanine molecules through comprehensive theoretical analyses based on the first principles calculations. We systematically constructed and evaluated molecular devices incorporating bilayer (ThPc 2 ), trilayer (Th 2 Pc 3 ), and tetralayer (Th 3 Pc 4 ) thorium phthalocyanine configurations. Detailed examination of transmission spectra and current-voltage characteristics across these layered structures reveals key factors governing device transport properties and establishes fundamental criteria for optimal structural design. Scattering state analysis provides insights into how primary transmission channels modulate wave function amplitudes, explaining the observed conductance variations. Notably, the symmetric and asymmetric configurations exhibit different electronic conductance variation patterns: the symmetric configuration displays monotonic layer-dependent behavior, whereas the asymmetric configuration demonstrates nonlinear layer-number-dependent behavior. Comparative evaluation of different connection geometries highlights the significant influence of interfacial coupling on transport efficiency. These findings provide a valuable methodology for designing cluster-based molecular devices in next-generation molecular device research.