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Combined Molecular Dynamics and Density Functional Theory Study of Azobenzene-Graphene Interfaces
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0001-8541-1914
2016 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 120, no 12, 6651-6658 p.Article in journal (Refereed) PublishedText
Abstract [en]

The electronic properties of graphene can be tuned in a dynamic way from physical adsorption of molecular photoswitches. Here, we first investigate the formation of 4-(decyloxy)azobenzene molecular monolayers on a single graphene layer through molecular dynamics (MD) simulations and assess the associated change in work function (WF) at the density functional theory (DFT) level. We show that the major contribution to the WF shift arises from electrostatic effects induced by the azobenzene electric dipole component normal to graphene and that the conformational distribution of the molecular switches in either their trans or cis forms can be convoluted into WF distributions for the hybrid systems. We next use this strategy to build a statistical ensemble for the work functions of graphene decorated with fluorinated azobenzene derivative designed to maximize the change in WF upon photoswitching. These findings pave the way to the possible use of photoswitchable graphene-based hybrid materials as optically controlled memories for light-assisted programming and high-sensitive photosensors.

Place, publisher, year, edition, pages
2016. Vol. 120, no 12, 6651-6658 p.
National Category
Chemical Sciences
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URN: urn:nbn:se:kth:diva-185996DOI: 10.1021/acs.jpcc.6b00393ISI: 000373416500041ScopusID: 2-s2.0-84963791299OAI: oai:DiVA.org:kth-185996DiVA: diva2:926904
Note

QC 20160510

Available from: 2016-05-10 Created: 2016-04-29 Last updated: 2016-05-10Bibliographically approved

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Osella, Silvio
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