Excitation-driven non-thermal conversion of few-layer graphenes into sp(3)-bonded carbon nanofilms
- Excitation-driven non-thermal conversion of few-layer graphenes into sp(3)-bonded carbon nanofilms
- 한상수; Yevhen Horbatenko; 신동빈; 박노정
- Time-dependent density functional theory; graphene; sp3 carbon
- Issue Date
- Chemical physics letters
- VOL 694-28
- 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.
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