Two-dimensional (2D) hybrid sp-sp(2) 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 sp(2) 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.

Vibrational properties of graphdiynes as 2D carbon materials beyond graphene

Serafini, P;Milani, A;Tommasini, M;Castiglioni, C;Bottani, CE;Casari, CS
2022-01-01

Abstract

Two-dimensional (2D) hybrid sp-sp(2) 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 sp(2) 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.
2022
File in questo prodotto:
File Dimensione Formato  
2203.08741-Arxiv-preprint.pdf

accesso aperto

: Pre-Print (o Pre-Refereeing)
Dimensione 953.35 kB
Formato Adobe PDF
953.35 kB Adobe PDF Visualizza/Apri
Serafini_PCCP2022-graphdiynes.pdf

accesso aperto

: Publisher’s version
Dimensione 3.11 MB
Formato Adobe PDF
3.11 MB Adobe PDF Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/1213289
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 5
social impact