Emulating synaptic behavior in surface-functionalized MoS₂ through modulation of interfacial charge transfer via...

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Neuromorphic computing demands materials exhibiting electronic switching.
• Transition-metal dichalcogenide surfaces with molecular monolayers offer tunable charge transfer.

Purpose of the Study:

• To demonstrate molecules that induce electronic instabilities on MoS2 surfaces.
• To explore molecular interactions with MoS2 for tunable electronic properties.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Ab initio molecular dynamics simulations at room temperature.
• Analysis of effective band gap, radius of gyration (rog), and charge transfer.

Main Results:

• Reduced methyl viologen molecules showed high mobility but unstable deposition.
• Larger fused-ring molecules formed thermally stable monolayers.
• Pyridinium derivatives induced n-type doping and a tunable built-in electric field.

Conclusions:

• Tuned molecular interactions with MoS2 can create electronic instabilities.
• Systematic tuning of the built-in electric field enables bandgap switching.
• This provides a pathway for emulating neuronal functionality in neuromorphic computing.