Covalent Functionalized Black Phosphorus Quantum Dots

TL;DR

This study demonstrates that covalent functionalization of black phosphorus quantum dots with aromatic molecules can modulate their optical absorption properties, showing a red shift due to electron delocalization.

Contribution

It introduces a computational approach to modify black phosphorus quantum dots' optical properties through covalent functionalization with organic molecules.

Findings

Red shift in absorption spectra upon functionalization

Electron delocalization causes optical property changes

Functionalization with benzene or anthracene alters electronic structure

Abstract

Black phosphorus (BP) nanostructures enable a new strategy to tune the electronic and optical properties of this atomically thin material. In this paper we show, via density functional theory calculations, the possibility to modify the optical properties of BP quantum dots via covalent functionalization. The quantum dot selected in this study has chemical formula P24H12 and has been covalent functionalized with one or more benzene rings or anthracene. The effect of functionalization is highlighted in the absorption spectra, where a red shift of the absorption is noticeable. The shift can be ascribed to an electron delocalization in the black phosphorus/organic molecule nanostructure.