Proposal for All-Electrical Spin Manipulation and Detection for a Single Molecule on Boron-Substituted Graphene

Fei Gao (1) , Dongzhe Li (2) , Cyrille Barreteau (3, 4) , Mads Brandbyge (1)

1 DTU - Danmarks Tekniske Universitet = Technical University of Denmark
2 CEMES - Centre d'élaboration de matériaux et d'études structurales
3 SPEC - UMR3680 - Service de physique de l'état condensé
4 GMT - Groupe Modélisation et Théorie

All-electrical writing and reading of spin states attract considerable attention for their promising applications in energy-efficient spintronics devices. Here we show, based on rigorous first-principles calculations, that the spin properties can be manipulated and detected in molecular spinterfaces, where an iron tetraphenyl porphyrin (FeTPP) molecule is deposited on boron-substituted graphene (BG). Notably, a reversible spin switching between the S ¼ 1 and S ¼ 3=2 states is achieved by a gate electrode. We can trace the origin to a strong hybridization between the Fed z 2 and B-p z orbitals. Combining density functional theory with nonequilibrium Green's function formalism, we propose an experimentally feasible three-terminal setup to probe the spin state. Furthermore, we show how the in-plane quantum transport for the BG, which is non-spin polarized, can be modified by FeTPP, yielding a significant transport spin polarization near the Fermi energy (> 10% for typical coverage). Our work paves the way to realize allelectrical spintronics devices using molecular spinterfaces.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Fei Gao, Dongzhe Li, Cyrille Barreteau, Mads Brandbyge. Proposal for All-Electrical Spin Manipulation and Detection for a Single Molecule on Boron-Substituted Graphene. Physical Review Letters, 2022, 129 (2), pp.027201. ⟨10.1103/physrevlett.129.027201⟩. ⟨hal-03721897⟩