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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

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

2013

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Theory and Computation

ISSN

1549-9618

e-ISSN

—

Svazek periodika

9

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

4155-4164

Kód UT WoS článku

000330096800030

EID výsledku v databázi Scopus

—