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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
Band gaps and structural properties of graphene halides and their derivates: A hybrid functional study with localized orbital basis sets
Original language description
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
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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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
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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