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

ABSTRACT: Chemical doping is one of the promising approaches for tailoring the electronic properties of graphene/copper (Gr/Cu) composites. However, the diversity of doping elements and their complex bonding configurations result in nuanced effects, such as the competition between increased carrier concentration and defect generation (lattice distortion). Therefore, it is essential to decouple such complex doping effects into the intrinsic contribution of the dopant atom and the extrinsic effects of defects like vacancies. In this work, first-principles calculations, deformation potential theory, and the parabolic band model are combined to investigate the intrinsic mechanisms of various dopants. This approach decouples their contributions to carrier concentration and mobility, enabling the effectiv

SUBMITTER: Zhao X 

PROVIDER: S-EPMC12848881 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature