Probing the local interface properties at a graphene-MoSe₂ in-plane lateral heterostructure: an ab initio study

Area of Science:

• Materials Science
• Condensed Matter Physics
• Surface Science

Background:

• Graphene-MoSe2 lateral heterostructures are promising for novel electronic devices.
• Understanding local interface properties is crucial for device performance.

Purpose of the Study:

• To theoretically investigate local interface properties in graphene-MoSe2 lateral heterostructures.
• To identify unique spectral signatures of interface atomic arrangements.

Main Methods:

• First-principles density functional theory (DFT) calculations.
• Simulations of X-ray Absorption Near-Edge Structure (XANES) spectroscopy at the C K-edge.

Main Results:

• Simulated XANES spectra show distinct features for interface carbon atoms compared to pristine graphene.
• Interface atomic structure dictates local electronic and magnetic properties.
• Metallic, semiconductor, or half-metallic characteristics were observed at the interface.

Conclusions:

• The study provides a method to identify interface structures in 2D lateral heterojunctions.
• Graphene-MoSe2 lateral heterojunctions exhibit tunable electronic and magnetic properties.
• These findings highlight the potential for 2D lateral heterojunctions in nanoelectronics and spintronics.