Issue 4, 2024

Tuning the electronic and optical properties of hg-C3N4 quantum dots with edge-functionalization: a computational perspective

Abstract

In this work, we have systematically investigated the structural, electronic, vibrational and optical properties of the edge-functionalized hg-C3N4 quantum dots with the aim of exploring their possible applications in solar cells and other optoelectronic devices such as light-emitting diodes. The functional groups considered in this work are methyl (–CH3), fluorine (–F), and oxygenated groups such as aldehyde (–CHO), carboxyl (–COOH), ketone (–COCH3), and hydroxyl (–OH) groups. The edge-functionalization resulted in significant tuning of the electronic, vibrational, and optical properties. Thus, their structural fingerprints are present in both their vibrational and optical properties, thereby allowing their detection both in the Raman as well as optical spectroscopies. It is observed that edge functionalization broadens the energy range of optical absorption, leading to coverage of most of the ultraviolet and visible regions. This implies that the edge-functionalization of hg-C3N4 quantum dots can be used in a variety of optoelectronic devices such as solar cells and light emitting diodes.

Graphical abstract: Tuning the electronic and optical properties of hg-C3N4 quantum dots with edge-functionalization: a computational perspective

Supplementary files

Article information

Article type
Paper
Submitted
23 Aug 2023
Accepted
04 Dec 2023
First published
04 Dec 2023

J. Mater. Chem. C, 2024,12, 1354-1365

Tuning the electronic and optical properties of hg-C3N4 quantum dots with edge-functionalization: a computational perspective

K. Dange, V. Roondhe and A. Shukla, J. Mater. Chem. C, 2024, 12, 1354 DOI: 10.1039/D3TC03023G

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