The Electronic Structure of Amorphous Carbon Nanodots

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autorinnen und Autoren: Margraf J, Strauß V, Guldi DM, Clark T
Zeitschrift: Journal of Physical Chemistry B
Verlag: American Chemical Society
Jahr der Veröffentlichung: 2015
Band: 119
Heftnummer: 24
Seitenbereich: 7258-7265
ISSN: 1520-6106
eISSN: 1520-5207


Abstract


We have studied hydrogen-passivated amorphous carbon nanostructures with semiempirical molecular orbital theory in order to provide an understanding of the factors that affect their electronic properties. Amorphous structures were first constructed using periodic calculations in a melt/quench protocol. Pure periodic amorphous carbon structures and their counterparts doped with nitrogen and/or oxygen feature large electronic band gaps. Surprisingly, descriptors such as the elemental composition and the number of sp3-atoms only influence the electronic structure weakly. Instead, the exact topology of the sp2-network in terms of effective conjugation defines the band gap. Amorphous carbon nanodots of different structures and sizes were cut out of the periodic structures. Our calculations predict the occurrence of localized electronic surface states, which give rise to interesting effects such as amphoteric reactivity and predicted optical band gaps in the near-UV/visible range. Optical and electronic gaps display a dependence on particle size similar to that of inorganic colloidal quantum dots.



FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Clark, Timothy apl. Prof. Dr.
Computer-Chemie-Centrum
Guldi, Dirk Michael Prof. Dr.
Lehrstuhl für Physikalische Chemie I
Margraf, Johannes
Lehrstuhl für Physikalische Chemie I
Strauß, Volker
Lehrstuhl für Physikalische Chemie I


Zusätzliche Organisationseinheit(en)
Exzellenz-Cluster Engineering of Advanced Materials


Forschungsbereiche

B Nanoelectronic Materials
Exzellenz-Cluster Engineering of Advanced Materials
A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


Zitierweisen

APA:
Margraf, J., Strauß, V., Guldi, D.M., & Clark, T. (2015). The Electronic Structure of Amorphous Carbon Nanodots. Journal of Physical Chemistry B, 119(24), 7258-7265. https://dx.doi.org/10.1021/jp510620j

MLA:
Margraf, Johannes, et al. "The Electronic Structure of Amorphous Carbon Nanodots." Journal of Physical Chemistry B 119.24 (2015): 7258-7265.

BibTeX: 

Zuletzt aktualisiert 2018-11-08 um 02:39