The Electronic Structure of Amorphous Carbon Nanodots

The Journal of Physical Chemistry. B
Johannes T MargrafTimothy Clark

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 sp(3)-atoms only influence the electronic structure weakly. Instead, the exact topology of the sp(2)-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.

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Citations

May 20, 2015·Journal of Molecular Modeling·Johannes T MargrafTimothy Clark
May 17, 2017·Nano Letters·Maksym ZhukovskyiMasaru Kuno
Feb 15, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Joel PardoRoger M Leblanc
Apr 10, 2018·Chemical Science·Syamantak KhanChayan K Nandi
Jun 5, 2019·Nature Communications·Navneet C VermaChayan K Nandi
Mar 30, 2018·Mikrochimica Acta·R R AnjanaGeorge Sony
Dec 13, 2019·Nanoscale·Evgeniia A StepanidenkoAndrey L Rogach
May 25, 2016·Nanoscale Horizons : the Home for Rapid Reports of Exceptional Significance in Nanoscience and Nanotechnolgy·J T MargrafD M Guldi
Jan 5, 2021·Nanoscale·Catherine M Aitchison, Reiner Sebastian Sprick
Jul 3, 2019·Advances in Colloid and Interface Science·Bin Bin ChenCheng Zhi Huang
Dec 29, 2020·Biosensors & Bioelectronics·John R AggasAnthony Guiseppi-Elie
Mar 19, 2019·Accounts of Chemical Research·Alejandro CadranelDirk M Guldi

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