Doping of large-pore crown graphene nanomesh

TL;DR

This study uses first principles calculations to explore stable doping mechanisms in large-pore graphene nanomeshes, revealing effective n- and p-type doping even with dopant clustering, which is promising for electronic applications.

Contribution

It demonstrates that large-pore GNMs can be effectively doped with stable electronic properties, even with multiple dopants and clustering, advancing fabrication prospects for graphene-based electronics.

Findings

Doping remains effective in large-pore GNMs with radii accommodating multiple dopants.

Stable rigid band n- and p-doping occurs even with dopant clustering.

Potential applications include field effect transistors and transparent electrodes.

Abstract

Porous graphene structures, also termed graphene nanomeshes (GNMs), are garnering increasing interest due to their potential application to important technologies such as chemical sensing, ion-filtration, and nanoelectronics. Semiconducting GNMs designed to have fractional eV band gaps are good candidates for graphene-based electronics, provided that a mechanism for their stable and controlled doping is developed. Recent work has shown that controlled passivation of the edges of subnanometer pores and subsequent doping by atoms or molecules gives rise to {\it p}- and {\it n}-doped GNM structures. However, these structures are difficult to fabricate at the nanoscale. Here, we use first principle calculations to study the effect of the pore size on the doping physics of GNM structures with larger pores that can potentially host more than a single dopant. We show that such doping mechanism is effective even for pores with relatively large radii. We also study the effect of the number of dopants per pore on doping stability. We find that stable rigid band {\it n}- and {\it p}-doping emerges in such structures even if the dopants form a nano-cluster in the pore - rigid band doping is achieved in all {\it n}- and {\it p}-doping studied. Such doped large-pore GNM structures have potential applications as field effect transistors, and as transparent conducting electrodes.