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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Excitation-driven non-thermal conversion of few-layer graphenes into sp(3)-bonded carbon nanofilms

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Title
Excitation-driven non-thermal conversion of few-layer graphenes into sp(3)-bonded carbon nanofilms
Author
Horbatenko, YevhenShin, DongbinHan, Sang SooPark, Noejung
Issue Date
201802
Publisher
ELSEVIER SCIENCE BV
Citation
CHEMICAL PHYSICS LETTERS, v.694, no., pp.23 - 28
Abstract
The microscopic effect of electronic excitations on the transformation of few-layer graphene into sp(3)-bonded carbon nanofilm is examined through static and real-time propagation time-dependent density-functional theory. Statically, the presence of holes in high-lying valence bands is shown to reduce the energy barrier substantially. Dynamics of excited state electrons combined with Ehrenfest atomic motions reveals that non-thermal fast transformation from sp(2) to sp(3) can happen within a few hundreds femtoseconds. We suggest that once the efficient path of sp(3) carbon surface passivation is provided, the excitation from pi to pi* bands of few-layer graphenes can be utilized to achieve the transformation into nanoscale sp(3)-bonded carbon film without heating process.
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DOI
http://dx.doi.org/10.1016/j.cplett.2018.01.020
ISSN
0009-2614
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