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Environmental effects on the charge transfer properties of Graphene quantum dot based interfaces
Univ Warsaw, Chem & Biol Syst Simulat Lab, Ctr New Technol, Banacha 2C, PL-02097 Warsaw, Poland..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Hasselt Univ, Biomed Res Inst, Agoralaan,Bldg C, Diepenbeek, Belgium.ORCID iD: 0000-0002-4527-2566
2019 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 119, no 10, article id e25882Article in journal (Refereed) Published
Abstract [en]

Graphene quantum dots (GQD) are interesting materials due to the confined sizes which allow to exploit their optoelectronic properties, especially when they interface with organic molecules through physisorption. In particular, when interfaces are formed, charge transfer (CT) processes can occur, in which electrons can flow either from the GQD to the absorbed molecule, or vice versa. These processes are accessible by modeling and computational analysis. Yet, the presence of different environments can strongly affect the outcome of such simulations which, in turn, can lead to wrong results if not taken into account. In this multiscale study, we assess the sensibility of the computational approach and compute the CT, calculated at interfaces composed by GQD and amino-acene derivatives. The hole transfer is strongly affected by dynamic disorder and the nature of the environment, and imposes stringent descriptions of the modeled systems to ensure enhanced accuracy of the transfer of charges.

Place, publisher, year, edition, pages
Wiley , 2019. Vol. 119, no 10, article id e25882
Keywords [en]
amino-acenes, charge transfer, dynamic disorder, graphene quantum dots, multiscale modeling
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-249845DOI: 10.1002/qua.25882ISI: 000462571800002Scopus ID: 2-s2.0-85058979292OAI: oai:DiVA.org:kth-249845DiVA, id: diva2:1306575
Note

QC 20190424

Available from: 2019-04-24 Created: 2019-04-24 Last updated: 2019-04-24Bibliographically approved

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