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

Area of Science:

• Materials Science
• Condensed Matter Physics
• Quantum Chemistry

Background:

• Spintronics offers energy-efficient alternatives to conventional electronics.
• Molecular spinterfaces are emerging platforms for controlling electron spin properties.
• All-electrical manipulation of spin states is a key challenge in spintronics.

Purpose of the Study:

• To investigate the manipulation and detection of spin states in molecular spinterfaces.
• To explore the use of iron tetraphenyl porphyrin (FeTPP) on boron-substituted graphene (BG) for spintronics applications.
• To propose an experimentally feasible method for all-electrical spin control.

Main Methods:

• First-principles calculations.
• Density functional theory (DFT).
• Nonequilibrium Green's function (NEGF) formalism.

Main Results:

• Achieved reversible spin switching between S=1 and S=3/2 states in FeTPP/BG spinterfaces via gate electrode.
• Identified strong hybridization between Fe-d_{z^{2}} and B-p_{z} orbitals as the origin of spin switching.
• Demonstrated significant transport spin polarization (>10%) in BG modified by FeTPP.

Conclusions:

• Molecular spinterfaces with FeTPP on BG enable all-electrical control of spin states.
• The proposed three-terminal setup is experimentally feasible for probing spin states.
• This research paves the way for developing energy-efficient all-electrical spintronics devices.