Band Gaps and Optical Spectra of Chlorographene, Fluorographene and Graphane from G(0)W(0), GW(0) and GW Calculations on Top of PBE and HSE06 Orbitals

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F13%3A33148317" target="_blank" >RIV/61989592:15310/13:33148317 - isvavai.cz</a>
Result on the web
<a href="http://pubs.acs.org/doi/pdf/10.1021/ct400476r" target="_blank" >http://pubs.acs.org/doi/pdf/10.1021/ct400476r</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/ct400476r" target="_blank" >10.1021/ct400476r</a>

Result language
angličtina
Original language name
Band Gaps and Optical Spectra of Chlorographene, Fluorographene and Graphane from G(0)W(0), GW(0) and GW Calculations on Top of PBE and HSE06 Orbitals
Original language description
The band structures of three graphene derivatives (chlorographene, fluorographene, and graphane) were analyzed at three levels of many-body GW theory (G(0)W(0), GW(0), and GW) constructed over GGA (PBE) and screened hybrid HSE06 orbitals. DFT band gap values obtained with the HSE06 functional were notably larger than those from PBE calculations but were significantly lower than band gaps from all GW calculations. On the other hand, all GW-type calculations gave similar band gaps despite some differencesin band structures. The band gap (4.9 eV at the highest GW-HSE06 level) was predicted to be smaller than that of fluorographene (8.3 eV) or graphane (6.2 eV). However, chlorographene can be considered a wide-band gap insulator analogous to fluorographene and graphane. Using the Bethe-Salpeter equation, optical absorptions of graphene derivatives were found to be at significantly lower energies due to large binding energies of excitons (1.3, 1.9, and 1.5 eV for chlorographene, fluorograp
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
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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