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Dielectric response and excitations of hydrogenated free-standing graphene

Miki Bonacci1,2*, Elisa Molinari1,2, Deborah Prezzi2

1 FIM Department, University of Modena and Reggio Emilia, Via Campi 213/a, Modena, Italy

2 S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy

* Corresponding authors emails: miki.bonacci@nano.cnr.it
DOI10.24435/materialscloud:9b-34 [version v2]

Publication date: Mar 10, 2023

How to cite this record

Miki Bonacci, Elisa Molinari, Deborah Prezzi, Dielectric response and excitations of hydrogenated free-standing graphene, Materials Cloud Archive 2023.40 (2023), doi: 10.24435/materialscloud:9b-34.


The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing Gr veils in nanoporous graphene. The effects of local rehybridization from sp² to sp³ chemical bonding are investigated by combining X-ray photoelectron spectroscopy and high-resolution electron energy-loss spectroscopy (HREELS) with ab-initio based modelling. The hydrogen adatoms on the C sites induce a stretching frequency, clearly identified in vibrational spectra thanks to the use of the D isotope, which is compatible with the predicted fingerprints of adsorption on both sides of Gr corresponding to the graphane configuration. HREELS of the deuterated samples shows a wide opening of the optical band gap, consistent with the modified spectral density observed in the valence band photoemission. The results are in agreement with ab-initio calculations by GW and Bethe-Salpeter equation approaches, showing a large quasiparticle gap opening and huge excitonic binding energy

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613.4 KiB Raw Yambo and quantumESPRESSO inputs and outputs
980 Bytes Information on this entry
1.2 KiB Structures of the H-graphene prototypes. xsf format.
267 Bytes BSE (and GW) gaps for all the systems studied.


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External references

Preprint (Preprint in which the method is described and data is discussed)
M. G. Betti et al., "Dielectric response and excitations of hydrogenated free-standing graphene"


BIG-MAP BSE first principles hydrogenated graphene nanoporous graphene MaX Yambo code density-functional theory high-resolution electron energy-loss spectroscop HREELS

Version history:

2023.40 (version v2) [This version] Mar 10, 2023 DOI10.24435/materialscloud:9b-34
2022.167 (version v1) Dec 07, 2022 DOI10.24435/materialscloud:mr-ge