Graphene-mediated interaction between adsorbed impurities

TL;DR

This paper investigates how impurities interact in graphene, revealing complex behaviors influenced by impurity arrangement and doping, using a combination of DFT and path integral methods.

Contribution

It introduces a combined DFT and path integral approach to analyze impurity interactions in graphene, highlighting non-monotonic and doping-dependent behaviors.

Findings

Interaction profile is non-monotonic and complex.

Impurity arrangement and doping influence interaction strength and sign.

Results help interpret impurity behavior in experimental graphene systems.

Abstract

Interaction between adsorbed atoms in graphene is studied using a combination of DFT and the path integral formalism. Our results reveal a complex non-monotonic interaction profile. We show that the strength and sign of the interaction are dictated by the arrangement of impurities, as well as the system doping. These findings can be used to interpret the complex behavior of impurities in experimentally realized systems, as well as other classes of impurities, such as C substitutions in graphene.