Maria Grazia Betti¹, Ernesto Placidi¹, Chiara Izzo¹, Elena Blundo¹, Antonio Polimeni¹, Marco Sbroscia¹, José Avila², Pavel Dudin², Kailong Hu³, Yoshikazu Ito⁴, Deborah Prezzi⁵, Miki Bonacci^5,6*, Elisa Molinari^5,6, Carlo Mariani¹

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

2 Synchrotron SOLEIL, Universit ́e Paris-Saclay, Saint Aubin, BP 48, 91192 Gif sur Yvette (France)

3 School of Materials Science and Engineering, and Institute of Materials Genome & Big Data, Harbin Institute of Technology, Shenzhen 518055 (P.R. China)

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

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

* Corresponding authors emails: miki.bonacci@nano.cnr.it

DOI10.24435/materialscloud:zz-d0 [version v1]

Publication date: Dec 07, 2022

How to cite this record

Maria Grazia Betti, Ernesto Placidi, Chiara Izzo, Elena Blundo, Antonio Polimeni, Marco Sbroscia, José Avila, Pavel Dudin, Kailong Hu, Yoshikazu Ito, Deborah Prezzi, Miki Bonacci, Elisa Molinari, Carlo Mariani, Gap opening in double-sided highly hydrogenated free-standing graphene, Materials Cloud Archive 2022.166 (2022), https://doi.org/10.24435/materialscloud:zz-d0

Description

Conversion of graphene into pure free-standing graphane — where each C atom is sp³ bound to a hydrogen atom — has not been achieved so far, in spite of numerous experimental attempts. Here, we obtain an unprecedented level of hydrogenation (~90% of sp³ bonds) by exposing fully free-standing nano porous samples — constituted by single to few veils of smoothly rippled graphene — to atomic hydrogen in ultra-high-vacuum. Such a controlled hydrogenation of high-quality and high-specific-area samples converts the original conductive graphene into a wide gap semiconductor, with the valence band maximum (VBM) ~3.5 eV below the Fermi level, as monitored by photoemission spectro-microscopy and confirmed by theoretical predictions. In fact, the calculated band structure unequivocally identifies the achievement of a stable, double-side fully hydrogenated configuration, with no trace of pi states and a gap opening in excellent agreement with the experimental results.

Materials Cloud sections using this data

Files

File name	Size	Description
raw_input_output.tar.gz MD5md5:d6cc79ea7c253669ef3d018c253265ae	1.0 MiB	Raw Yambo and quantumESPRESSO inputs and outputs
README.txt MD5md5:259df4deb82bb6dcd86919aa89b69784	2.0 KiB	Information on this entry
structures.tar.gz MD5md5:b8ad29a8734fb627968bdf03d131c214	1.7 KiB	Structures of the H-graphene prototypes. xsf format.
gaps.json MD5md5:80f32398ccce96823a17fd7c7ed5ba21	137 Bytes	GW gaps for all the systems studied.

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External references

Keywords

BIG-MAP GW approximation hydrogenated graphene MaX Yambo code first principles graphane density-functional theory nanoporous graphene spectromicroscopy