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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2018

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Carbon

ISSN

0008-6223

e-ISSN

—

Svazek periodika

135

Číslo periodika v rámci svazku

August

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

11

Strana od-do

134-144

Kód UT WoS článku

000436800100015

EID výsledku v databázi Scopus

2-s2.0-85046041321