Band gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F12%3A33140691" target="_blank" >RIV/61989592:15310/12:33140691 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1063/1.4736998" target="_blank" >http://dx.doi.org/10.1063/1.4736998</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4736998" target="_blank" >10.1063/1.4736998</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Band gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets

Popis výsledku v původním jazyce

Density functional theory calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show: (i) localized orbital basis sets can be successfully and effectively used for such two-dimensional materials; (ii) several functionals predict that the band gap of graphane is greater than that of fluorographene, whereas HSE06 gives the opposite trend; (iii) HSE06 functional predicts quite good values of band gaps with respect to benchmark theoretical and experimental data; (iv) the zero band gap of graphene is opened by hydrogenation and halogenation and strongly depends on the chemical composition of mixed graphene halides; (v) the stability of graphene halides decreases sharply with increasing size of the halogen atom - fluorographene is stable, whereas graphene iodide spontaneously decomposes. In terms of band gap and stability, the C2FBr and C2HBr derivatives seem to be promising materials

Název v anglickém jazyce

Band gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets

Popis výsledku anglicky

Density functional theory calculations of the electronic structure of graphane and stoichiometrically halogenated graphene derivatives (fluorographene and other analogous graphene halides) show: (i) localized orbital basis sets can be successfully and effectively used for such two-dimensional materials; (ii) several functionals predict that the band gap of graphane is greater than that of fluorographene, whereas HSE06 gives the opposite trend; (iii) HSE06 functional predicts quite good values of band gaps with respect to benchmark theoretical and experimental data; (iv) the zero band gap of graphene is opened by hydrogenation and halogenation and strongly depends on the chemical composition of mixed graphene halides; (v) the stability of graphene halides decreases sharply with increasing size of the halogen atom - fluorographene is stable, whereas graphene iodide spontaneously decomposes. In terms of band gap and stability, the C2FBr and C2HBr derivatives seem to be promising materials

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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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

2012

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

137

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

"034709-1"-"034709-7"

Kód UT WoS článku

000306945000052

EID výsledku v databázi Scopus

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