First-principles screening of dopants for high-conductivity graphene/copper interfaces.

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Chemical doping is key to tuning graphene/copper (Gr/Cu) composite electronic properties.
• Doping introduces complex effects, balancing carrier concentration increases against defect-induced lattice distortion.

Purpose of the Study:

• To decouple the intrinsic doping effects from extrinsic defect contributions in Gr/Cu composites.
• To establish a theoretical framework for selecting dopants that optimize carrier transport properties.

Main Methods:

• Utilized first-principles calculations to analyze dopant mechanisms.
• Applied deformation potential theory and the parabolic band model.
• Decoupled dopant contributions to carrier concentration and mobility.

Main Results:

• Identified dopants like O, S, P, Br, and Si as detrimental due to Dirac cone distortion and mobility degradation.
• Nitrogen (N) emerged as the optimal dopant, enhancing carrier concentration while maintaining high mobility.
• Boron (B) doping was outperformed by N in achieving a balance for conductivity.

Conclusions:

• Nitrogen (N) doping offers a superior strategy for enhancing Gr/Cu composite conductivity.
• The developed theoretical framework aids in the rational design of high-performance Gr/Cu composites.
• This research provides critical insights for selecting effective dopants in electronic materials.