Transport property of ligand-driven light-induced spin-change Fe-based spin crossover complexes.

ABSTRACT: The Fe-based spin-crossover (SCO) complexes, especially the ligand-driven light-induced spin-change (LD-LISC) systems with high spin-transition temperature, are considered as the most promising building blocks for designing molecular spintronic devices due to their bistability between the high-spin (HS) and low-spin (LS) states. Here, we explore the transport properties of Fe(stpy)₄(NCS)₂ LD-LISC SCO complexes with the trans and cis configurations sandwiched between Au electrodes by performing extensive density functional theory calculations combined with the non-equilibrium Green's function method. As for the trans configuration, the current through the molecular junction with the HS state is significantly larger than that of the LS state, which

SUBMITTER: Li F 

PROVIDER: S-EPMC9063550 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature