Electron-doping induced half-metallicity in one-dimensional Co-dithiolene molecular wires

Abstract

Motivated by experimental synthesis of a unique one dimensional organometallic Co-dithiolene molecular wire, we employ density functional calculations to study its electronic and magnetic properties. The ground state of this molecular wire is identified to be an antiferromagnetic (AFM) semiconductor with a medium-sized indirect band gap. However, it could be converted into an intriguing ferromagnetic (FM) half-metal via electron doping. The spontaneous occurrence of ferromagnetism is driven by the enhanced density of states at the Fermi level when sufficient electrons are doped, which can be well understood from the Stoner model. Our results would open new possibilities for applying the Co-dithiolene molecular wire in spin-based electronic devices besides its efficient applications in hydrogen evolution reactions.