Graphdiynes interacting with metal surfaces:first-principles electronic and vibrational properties
Articolo
Data di Pubblicazione:
2021
Citazione:
Graphdiynes interacting with metal surfaces:first-principles electronic and vibrational properties / S. Achilli, A. Milani, G. Fratesi, F. Tumino, N. Manini, G. Onida, C. S Casari. - In: 2D MATERIALS. - ISSN 2053-1583. - 8:4(2021), pp. 044014.1-044014.18. [10.1088/2053-1583/ac26ad]
Abstract:
Graphdiynes (GDYs) represent a class of 2D carbon materials based on
sp-sp2 hybridization with appealing properties and potential applications. Recent
advances have demonstrated the experimental self-assembly of GDYs on metal
substrates. Here we focus on α- and β-GDYs on Au(111) and Pt(111), and investigate
how their electronic and vibrational properties are affected by the interaction
with a metal substrate. We adopt hydrogenated GDY, previously characterized
experimentally, as a benchmark for density functional theory simulations, that we
apply to show that Au and Pt substrates impose a different degree of distortion on
both α- and β-GDY. By comparing the adsorbed and the freestanding structures, we
evaluate the effect of the surface interaction on the bandstructure and the simulated
Raman spectra. Different charge transfers result in different energy shift of the Dirac
cone in semi-metallic α-GDY and changes from semiconducting to metallic behavior
for β-GDY. These changes in electronic properties are accompanied by characteristic
frequency shifts and modifications of Raman active modes. Our results contribute in
the understanding of the metal-interaction effects on GDYs and can open a route to
the design of novel 2D materials with tailored properties.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
2D carbon structures; DFT; graphdiynes; Raman; sp-carbon
Elenco autori:
S. Achilli, A. Milani, G. Fratesi, F. Tumino, N. Manini, G. Onida, C. S Casari
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