Femtosecond-laser-induced bond breaking and structural modifications in silicon, TiO $$_2$$ 2 , and defective graphene: an ab initio molecular dynamics study

Zijlstra, Eeuwe S.; Zier, Tobias; Bauerhenne, Bernd; Krylow, Sergej; Geiger, Philipp; Garcia, Martín E.

doi:10.1007/s00339-013-8080-x

Cited by 33 publications

(11 citation statements)

References 46 publications

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“…However, the authors could not practically succeed in healing such defects because, in their opinion, the defect was not suffi ciently small in the simulations. [ 63 ] As mentioned above, the laser-induced local thermal changes lead to a rearrangement of the graphene structure and the improvement of its physical properties when GO is deposited onto a solid substrate. Kumar and Khare [ 55ah ] explained the changes occurring at different temperatures: at room temperature and low substrate temperatures, carbon atoms are deposited onto a fused silica substrate in a highly localized manner due to the lack of suffi cient mobility to form any crystalline structure.…”

Section: Film Structuring and Patterningmentioning

confidence: 99%

“…By using direct laser writing (DLW), it is possible to induce nanostructural changes in the chemical composition of the graphene surface, increasing the unique superhydrophobic properties that mimic butterfl y wings. [ 55ah ] According to the unique idea by Zijlstra et al, [ 63 ] laser irradiation could improve graphene properties by healing its defects. The work of these authors was based on simulations of how graphene defects, in particular, the Stone-Wales defect in basal plane graphene, can be healed with a femtosecond laser to improve its physical properties.…”

Section: Film Structuring and Patterningmentioning

confidence: 99%

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Recent Advances in Laser Utilization in the Chemical Modification of Graphene Oxide and Its Applications

Trusovas

Račiukaitis

Niaura

et al. 2015

Advanced Optical Materials

153

110

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the manipulation of graphene and its derivatives occupy a relatively insignifi cant part, i.e., less than 1%. The fi rst publications on graphene modifi cation with laser irradiation appeared in 2008, however, since 2010, the number of publications has risen exponentially.Graphene oxide (GO) has emerged as a versatile material for nanocarbon research. Several types of oxygen-containing functional groups present on the basal plane, and the sheet edge allows GO to interact with a broad range of organic and inorganic materials. [ 9 ] Furthermore, GO is an abundant and low-cost material synthesized from graphite or graphite oxide; it retains a layered structure but, at the same time, it can be characterized by the loss of electronic conjugation caused by the oxy groups at the edge or plane defects. GO has a potential use in energy, [ 10 ] electronics, [ 11 ] molecular sensing areas, [ 12 ] catalysis, [ 13 ] etc. Moreover, it can be reduced chemically or thermally in order to achieve graphenelike properties. [ 14 ] The material produced during such a procedure is usually referred to as "reduced GO" (rGO). However, residual defects such as remnant oxygen atoms, [ 15 ] Stone-Wales defects (pentagon-heptagon pairs), [ 16 ] and holes [ 17 ] appearing due to the loss of carbon (in the form of CO or CO 2 ) from the basal plane [ 18 ] limit the electronic quality of rGO.A laser is a powerful tool which is used for various applications in industry, medicine, science, and material processing. [ 19 ] It is usually employed in different processes such as ablation, etching, cutting of various materials, as well as direct A dramatic rise in research interest in laser-induced graphene oxide (GO) reduction and modifi cation requires an overview of the most recent works on this subject. Typical methods for the recognition and confi rmation of modifi ed graphene and its derivatives, such as Raman, Fourier-transform infra-red (FTIR), X-ray photoelectron (XP), and ultraviolet-visible (UV-vis) spectroscopies, are introduced briefl y in this review. A major part of the survey is devoted to the main modifi cation ways and the laser parameters used in the literature. A discussion of possible reduction and modifi cation mechanisms is also presented. Recent applications, especially in the biomedical fi eld such as cell therapy treatment, as well as signifi cant results of GO modifi cation, are discussed in detail. Finally, perspectives for the application of laser-induced GO modifi cations in passive THz photonics and biomedicine are briefl y addressed.

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Section: Film Structuring and Patterningmentioning

confidence: 99%

Section: Film Structuring and Patterningmentioning

confidence: 99%

Recent Advances in Laser Utilization in the Chemical Modification of Graphene Oxide and Its Applications

Trusovas

Račiukaitis

Niaura

et al. 2015

Advanced Optical Materials

153

110

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“…For the calculations of the dynamics in laser-excited graphene we use our in-house code CHIVES, which is an ab-initio molecular dynamics code [6]. For the calculations we use periodic boundary conditions, a k-grid of 2x2x1 and a supercell of graphene with 180 atoms.…”

Section: Simulation Detailsmentioning

confidence: 99%

Theoretical study of the ultrashort dynamics in graphene after fs-laser excitation

Krylow

Martin

2019

EPJ Web Conf.

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We report on the calculation of the full dynamics of graphene after ultrafast laser excitation using ab-initio molecular dynamics simulations. Our calculations show a biexponential decay of the (100) and (110) Bragg peaks in time, similar to experimental results. Furthermore, we calculate the time-evolution of the phonon energies averaged over sets of phonons, chosen by their phonon frequencies. Our results suggest that the fast decay time can be accounted by phonon-phonon interactions rather than the generation of SCOPs. The slower decay time is governed by the equilibration of the system with low frequency phonon modes.

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“…(2) below]. Therefore, in our present study, we used as many as N = 1200 atoms, for which we employed our in-house Code for Highly excIted Valence Electron Systems (CHIVES), 22 which is a fast Gaussian density-functional-theory program 24 …”

Section: Simulationsmentioning

confidence: 99%

Signatures of nonthermal melting

Zier

Zijlstra

Kalitsov

et al. 2015

Structural Dynamics

Self Cite

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Intense ultrashort laser pulses can melt crystals in less than a picosecond but, in spite of over thirty years of active research, for many materials it is not known to what extent thermal and nonthermal microscopic processes cause this ultrafast phenomenon. Here, we perform ab-initio molecular-dynamics simulations of silicon on a laser-excited potential-energy surface, exclusively revealing nonthermal signatures of laser-induced melting. From our simulated atomic trajectories, we compute the decay of five structure factors and the time-dependent structure function. We demonstrate how these quantities provide criteria to distinguish predominantly nonthermal from thermal melting.

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Femtosecond-laser-induced bond breaking and structural modifications in silicon, TiO $$_2$$ 2 , and defective graphene: an ab initio molecular dynamics study

Cited by 33 publications

References 46 publications

Recent Advances in Laser Utilization in the Chemical Modification of Graphene Oxide and Its Applications

Recent Advances in Laser Utilization in the Chemical Modification of Graphene Oxide and Its Applications

Theoretical study of the ultrashort dynamics in graphene after fs-laser excitation

Signatures of nonthermal melting

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