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http://hdl.handle.net/1942/29768
Title: | Environmental effects on the charge transfer properties of Graphene quantum dot based interfaces | Authors: | Osella, Silvio KNIPPENBERG, Stefan |
Issue Date: | 2019 | Publisher: | WILEY | Source: | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 119(10) (Art N° 25882) | Abstract: | 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. | Notes: | [Osella, Silvio] Univ Warsaw, Chem & Biol Syst Simulat Lab, Ctr New Technol, Banacha 2C, PL-02097 Warsaw, Poland. [Knippenberg, Stefan] Hasselt Univ, Biomed Res Inst, Agoralaan,Bldg C, Diepenbeek, Belgium. [Knippenberg, Stefan] KTH Royal Inst Technol, Sch Engn Sci Chem Biotechnol & Hlth, Dept Theoret Chem & Biol, Stockholm, Sweden. | Keywords: | amino-acenes; charge transfer; dynamic disorder; graphene quantum dots; multiscale modeling;amino-acenes; charge transfer; dynamic disorder; graphene quantum dots; multiscale modeling | Document URI: | http://hdl.handle.net/1942/29768 | ISSN: | 0020-7608 | e-ISSN: | 1097-461X | DOI: | 10.1002/qua.25882 | ISI #: | 000462571800002 | Rights: | 2018 Wiley Periodicals, Inc | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2020 |
Appears in Collections: | Research publications |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
osella 1.pdf Restricted Access | Published version | 1.36 MB | Adobe PDF | View/Open Request a copy |
Nacene-IJQC-REV SI.pdf Restricted Access | Supplementary material | 1.9 MB | Adobe PDF | View/Open Request a copy |
Nacene-IJQC-REV.pdf | Peer-reviewed author version | 390.51 kB | Adobe PDF | View/Open |
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