Dielectric response and excitations of hydrogenated free-standing graphene
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{
"metadata": {
"title": "Dielectric response and excitations of hydrogenated free-standing graphene",
"references": [
{
"comment": "Preprint in which the method is described and data is discussed",
"type": "Preprint",
"citation": "M. G. Betti et al., \"Dielectric response and excitations of hydrogenated free-standing graphene\""
}
],
"_files": [
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{
"description": "Information on this entry",
"key": "README.txt",
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{
"description": "BSE (and GW) gaps for all the systems studied.",
"key": "optical_gaps.json",
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"keywords": [
"BIG-MAP",
"BSE",
"first principles",
"hydrogenated graphene",
"nanoporous graphene",
"MaX",
"Yambo code",
"density-functional theory",
"high-resolution electron energy-loss spectroscop",
"HREELS"
],
"status": "published",
"mcid": "2023.40",
"publication_date": "Mar 10, 2023, 09:08:37",
"license": "Creative Commons Attribution 4.0 International",
"license_addendum": null,
"is_last": true,
"version": 2,
"doi": "10.24435/materialscloud:9b-34",
"conceptrecid": "1575",
"edited_by": 576,
"_oai": {
"id": "oai:materialscloud.org:1683"
},
"description": "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 sp\u00b2 to sp\u00b3 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",
"owner": 122,
"contributors": [
{
"email": "miki.bonacci@nano.cnr.it",
"givennames": "Miki",
"familyname": "Bonacci",
"affiliations": [
"FIM Department, University of Modena and Reggio Emilia, Via Campi 213/a, Modena, Italy",
"S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
]
},
{
"givennames": "Elisa",
"familyname": "Molinari",
"affiliations": [
"FIM Department, University of Modena and Reggio Emilia, Via Campi 213/a, Modena, Italy",
"S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
]
},
{
"givennames": "Deborah",
"familyname": "Prezzi",
"affiliations": [
"S3 Center, Istituto Nanoscienze, CNR, Via Campi 213/a, Modena, Italy"
]
}
],
"id": "1683"
},
"revision": 2,
"created": "2023-03-09T15:00:43.058179+00:00",
"updated": "2023-03-10T08:08:37.768373+00:00",
"id": "1683"
}