Issue 17, 2022

Vibrational properties of graphdiynes as 2D carbon materials beyond graphene

Abstract

Two-dimensional (2D) hybrid sp–sp2 carbon systems are an appealing subject for science and technology. For these materials, topology and structure significantly affect electronic and vibrational properties. We investigate here by periodic density-functional theory (DFT) calculations the Raman and IR spectra of 2D carbon crystals belonging to the family of graphdiynes (GDYs) and having different structures and topologies. By joining DFT calculations with symmetry analysis, we assign the IR and Raman modes in the spectra of all the investigated systems. On this basis, we discuss how the modulation of the Raman and IR active bands depends on the different interactions between sp and sp2 domains. The symmetry-based classification allows identifying the marker bands sensitive to the different peculiar topologies. These results show the effectiveness of vibrational spectroscopy for the characterization of new nanostructures, deepening the knowledge of the subtle interactions that take place in these 2D materials.

Graphical abstract: Vibrational properties of graphdiynes as 2D carbon materials beyond graphene

Supplementary files

Article information

Article type
Paper
Submitted
28 2 2022
Accepted
12 4 2022
First published
13 4 2022
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2022,24, 10524-10536

Vibrational properties of graphdiynes as 2D carbon materials beyond graphene

P. Serafini, A. Milani, M. Tommasini, C. Castiglioni, D. M. Proserpio, C. E. Bottani and C. S. Casari, Phys. Chem. Chem. Phys., 2022, 24, 10524 DOI: 10.1039/D2CP00980C

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