Fluorographane C2FH: stable and wide band gap insulator with huge excitonic effect

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F18%3AA1901RWD" target="_blank" >RIV/61988987:17310/18:A1901RWD - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.carbon.2018.04.006" target="_blank" >https://doi.org/10.1016/j.carbon.2018.04.006</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.carbon.2018.04.006" target="_blank" >10.1016/j.carbon.2018.04.006</a>

Result language
angličtina
Original language name
Fluorographane C2FH: stable and wide band gap insulator with huge excitonic effect
Original language description
We present structural, vibrational, electronic and optical properties of recently prepared fully fluorinated and hydrogenated graphene, called fluorographane. We consider 1:1 ratio of F and H adatoms and we carefully investigate possible structural conformers in C2FH stoichiometric material. The reported results show that all conformers are dynamically stable and homogeneous structures with F and H atoms on both sides of carbon honeycomb structure are more stable than the Janus structures with F atoms on one side and all H atoms on the other. While the main structural and vibrational features are roughly similar for various conformers, electronic and optical properties are very sensitive to local structure (namely specific combinations of F and H adatoms on the graphene surface) and differ significantly. Our highly accurate results based on many-body methods (GW and BSE) indicate that homogeneous fluorographane has unusually wide indirect electronic band gap of ~10 eV (larger than both pure graphane CH and pure fluorographene CF) and embodies a huge excitonic effect (~3 eV). Fluorographane C2FH is therefore a material with the widest electronic gap and a largest binding energy of exciton in the class of currently known 2D materials.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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