Spin filtering in transition-metal phthalocyanine molecules from first principles

TL;DR

This study uses first-principles calculations to investigate spin transport in transition-metal phthalocyanine molecules, revealing perfect spin filtering in some molecules and negative differential resistance in FePc, aiding future nanotech device design.

Contribution

It demonstrates the spin filtering effect and negative differential resistance in specific MPc molecules using first-principles methods, providing insights for spintronic device development.

Findings

MnPc, FePc, and CrPc exhibit perfect spin filtering.

Negative differential resistance observed in FePc.

Transmission coefficients analyzed at various bias voltages.

Abstract

Using first-principles calculations based on density functional theory and the nonequilibrium Green function formalism, we studied the spin transport through metal-phthalocyanine (MPc, M=Ni, Fe, Co, Mn, Cr) molecules connected to aurum nanowire electrodes. We found that the MnPc, FePc, and CrPc molecular devices exhibit a perfect spin filtering effect compared to CoPc and NiPc. Moreover, negative differential resistance appears in FePc molecular devices. The transmission coefficients at different bias voltages were further presented to understand this phenomenon. These results would be useful in designing devices for future nanotechnology.