# Carbon-related Bilayers: Nanoscale Building Blocks for Self-Assembly Nanomanufacturing

## TL;DR

This study uses first-principles calculations to analyze the stability and properties of nitrogen- and boron-functionalized graphene-like bilayers, identifying NCCB as a promising nanoscale building block for self-assembly.

## Contribution

It introduces and evaluates the stability of functionalized graphene-like bilayers, highlighting NCCB as a novel stable building block for nanostructure self-assembly.

## Key findings

- NCCN, NCNC, and NCCB bilayers are stable; BCCB is not.
- NCCB bilayers can form stable 3D bulk structures.
- Functionalized bilayers are promising for nanoscale self-assembly.

## Abstract

Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their potential use as nanoscale two-dimensional building blocks for self-assembly of macroscopic structures. We initially considered graphene monolayers functionalized with nitrogen and boron, but none of them was dynamically stable, in terms of the respective layer phonon spectra. Then, we considered the functionalized graphene-like bilayers (labeled as NCCN, NCNC, BCCB, and NCCB), analyzing their stability, electronic and mechanical properties, and chemical reactivity. We found that while the NCCN, NCNC, and NCCB bilayers were stable, the BCCB one was not. Additionally, the NCCN and NCCB bilayers were explored as potential two-dimensional building blocks for nanostructure self-assembly, which could form stable bulk structures. Particularly, the NCCB bilayer seemed the best choice as a building block, since the resulting 3D crystals, formed by stacking NCCB bilayers, were energetically stable.