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

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Chemical Physics Letters, ISSN: 0009-2614, Vol: 694, Page: 23-28

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Yevhen Horbatenko; Dongbin Shin; Sang Soo Han; Noejung Park
Elsevier BV
Physics and Astronomy; Chemistry
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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 π to π∗ bands of few-layer graphenes can be utilized to achieve the transformation into nanoscale sp 3 -bonded carbon film without heating process.