Maria Grazia Betti¹, Dario Marchiani¹, Andrea Tonelli², Elena Blundo¹, Marta De Luca¹, Antonio Polimeni¹, Riccardo Frisenda¹, Carlo Mariani^1,3, Samuel Jeong⁴, Yoshikazu Ito⁴, Nicola Cavani², Roberto Biagi^2,5, Peter N. O. Gillespie⁵, Michael Hernandez Bertran², Miki Bonacci^2,5*, Elisa Molinari^2,5, Valentina De Renzi^2,5, 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

Materials Cloud sections using this data

Files

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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Keywords

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