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Dielectric response and excitations of hydrogenated free-standing graphene

Maria Grazia Betti1, Dario Marchiani1, Andrea Tonelli2, Elena Blundo1, Marta De Luca1, Antonio Polimeni1, Riccardo Frisenda1, Carlo Mariani1,3, Samuel Jeong4, Yoshikazu Ito4, Nicola Cavani2, Roberto Biagi2,5, Peter N. O. Gillespie5, Michael Hernandez Bertran2, Miki Bonacci2,5*, Elisa Molinari2,5, Valentina De Renzi2,5, Deborah Prezzi5

1 Physics Department – Sapienza University of Rome, Piazzale Aldo Moro 5, 00185 Rome (Italy)

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

3 Istituto Nazionale di Fisica Nucleare (INFN), Piazzale Aldo Moro 5, 00185 Rome (Italy)

4 Institute of Applied Physics, Graduate School of Pure and Applied Sciences, University of Tsukuba, Tsukuba 305-8573 (Japan)

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

* Corresponding authors emails: miki.bonacci@nano.cnr.it
DOI10.24435/materialscloud:mr-ge [version v1]

Publication date: Dec 07, 2022

How to cite this record

Maria Grazia Betti, Dario Marchiani, Andrea Tonelli, Elena Blundo, Marta De Luca, Antonio Polimeni, Riccardo Frisenda, Carlo Mariani, Samuel Jeong, Yoshikazu Ito, Nicola Cavani, Roberto Biagi, Peter N. O. Gillespie, Michael Hernandez Bertran, Miki Bonacci, Elisa Molinari, Valentina De Renzi, Deborah Prezzi, Dielectric response and excitations of hydrogenated free-standing graphene, Materials Cloud Archive 2022.167 (2022), doi: 10.24435/materialscloud:mr-ge.

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 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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File name Size Description
raw_input_output.tar.gz
MD5md5:5794bf06943ae6112e85613802ad6635
613.4 KiB Raw Yambo and quantumESPRESSO inputs and outputs
README.txt
MD5md5:f05dbc1840a98a5751b255d722e69728
980 Bytes Information on this entry
structures.tar.gz
MD5md5:b05b0c32429a6de1447af8dcdedbc30e
1.2 KiB Structures of the H-graphene prototypes. xsf format.
optical_gaps.json
MD5md5:320659a3d6a5afc07fae5040478a0761
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"

Keywords

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

Version history:

2022.167 (version v1) [This version] Dec 07, 2022 DOI10.24435/materialscloud:mr-ge