Miki Bonacci^1,2*, Elisa Molinari^1,2, Deborah Prezzi¹

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

2 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:j3-p0 [version v2]

Publication date: Jan 06, 2023

How to cite this record

Miki Bonacci, Elisa Molinari, Deborah Prezzi, Gap opening in double-sided highly hydrogenated free-standing graphene, Materials Cloud Archive 2023.1 (2023), doi: 10.24435/materialscloud:j3-p0.

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