Crystal engineering using functionalized adamantane

TL;DR

This study uses first principles calculations to explore the structural, electronic, and optical properties of functionalized adamantane crystals, revealing their potential as stable, low-dielectric materials for nanotechnology applications.

Contribution

It introduces a novel approach to crystal engineering with functionalized diamondoids, demonstrating their stability and desirable properties for advanced nanodevice integration.

Findings

Large bulk moduli and cohesive energies in functionalized adamantane crystals

Wide, direct bandgaps suitable for electronic applications

Low dielectric constants indicating potential as low-κ materials

Abstract

We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen substitutional functionalizations, were considered to build zincblende and wurtzite crystals, and the resulting structures presented large bulk moduli and cohesive energies, wide and direct bandgaps, and low dielectric constants (low-$\kappa$ materials). Those properties provide stability for such structures up to room temperature, superior to those of typical molecular crystals. This indicates a possible road map for crystal engineering using functionalized diamondoids, with potential applications ranging from space filling between conducting wires in nanodevices to nano-electro-mechanical systems.