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• W2535586384 endingPage "25141" @default.
• W2535586384 startingPage "25131" @default.
• W2535586384 abstract "Introducing heteroatom active sites and functional units is essential for achieving high-performance graphene in potential applications of optoelectronic devices and sustainable solar-heat energy conversion/storage. Density functional theory calculations with long-range van der Waals effects (vdW-DF2) were performed to study the electronic structures and energy storage/release of graphene through sulfur (S)-doping and physisorption of π-conjugated photoresponsive molecules, trans/cis-azobenzene (AB) derivatives with an electron-donating substituent group and trans/cis-stilbene (ST), respectively. With the increase of the S-doping concentration from 0.4 to 0.8 atom/nm2, the band gap of graphene exhibits the enhanced metallic characteristics with a direct-to-indirect transition. Although AB and ST molecules have different unsaturated bridge bonds, −N═N– versus −CH═CH–, physisorption of these two photoresponsive molecules onto the graphene can both broaden the band gap to about 0.02 eV, as a result of the π–π interfacial interactions. Under the exposure to the solar light, the facile trans-to-cis isomerization of the AB (ST) molecule adsorbed onto graphene renders the energy storage of about 1.04 eV (0.49 eV) in each molecule. The noncovalent physisorption of trans/cis-AB molecules onto graphene is unexpectedly more favorable to energy storage than that of covalent binding. In addition, a multifunctional graphene model, with the combination of both S-doping and physisorption of photoresponsive moelcules, could not only open a band gap of about 0.27 eV but also induce energy storage of 0.84 eV per molecule via the conformational change from trans- to cis-AB isomer. Strong charge localization at the S dopant may become the active sites for catalysis and energy storage, and meanwhile, photoactive adsorbates could further promote the energy conservation and release." @default.
• W2535586384 created "2016-10-28" @default.
• W2535586384 creator A5020347295 @default.
• W2535586384 creator A5060931148 @default.
• W2535586384 date "2016-10-25" @default.
• W2535586384 modified "2023-10-18" @default.
• W2535586384 title "Theoretical Designs of Photoresponsive Energy-Storage Materials Based on Attachment of π-Conjugated Molecules onto Sulfur-Doped Graphene" @default.
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• W2535586384 doi "https://doi.org/10.1021/acs.jpcc.6b09247" @default.
• W2535586384 hasPublicationYear "2016" @default.
• W2535586384 type Work @default.
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