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

Title
Excitation-driven non-thermal conversion of few-layer graphenes into sp(3)-bonded carbon nanofilms
Authors
한상수Yevhen Horbatenko신동빈박노정
Keywords
Time-dependent density functional theory; graphene; sp3 carbon
Issue Date
2018-02
Publisher
Chemical physics letters
Citation
VOL 694-28
Abstract
The microscopic effect of electronic excitations on the transformation of few-layer graphene into sp3-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 sp2 to sp3 can happen within a few hundreds femtoseconds. We suggest that once the efficient path of sp3 carbon surface passivation is provided, the excitation from p to p bands of few-layer graphenes can be utilized to achieve the transformation into nanoscale sp3-bonded carbon film without heating process.
URI
http://pubs.kist.re.kr/handle/201004/67335
ISSN
0009-2614
Appears in Collections:
KIST Publication > Article
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