Unidirectional ripples in strained graphene nanoribbons with clamped edges at zero and finite temperatures

Baimova, Julia A.; Dmitriev, Sergey V.; Zhou, Kun; Savin, A. V.

doi:10.1103/physrevb.86.035427

Cited by 75 publications

(63 citation statements)

References 46 publications

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“…A detailed discussion of the choice of the interatomic potential parameters can be found in [37]. The same set of potentials has been successfully used to simulate the heat transfer along the carbon nanotubes and nanoribbons [39,40] for the analysis of spatially localized oscillations [41][42][43][44][45][46] and also for the investigation of theoretical strength and post-critical behavior of deformed graphene [47][48][49][50].…”

Section: V(r) U(θ)mentioning

confidence: 99%

Scroll configurations of carbon nanoribbons

2015

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Carbon nanoscroll is a unique topologically open configuration of graphene nanoribbon possessing outstanding properties and application perspectives due to its morphology. However molecular dynamics study of nanoscrolls with more than a few coils is limited by computational power. Here, we propose a simple model of the molecular chain moving in the plane, allowing to describe the folded and rolled packaging of long graphene nanoribbons. The model is used to describe a set of possible stationary states and the low-frequency oscillation modes of isolated single-layer nanoribbon scrolls as the function of the nanoribbon length. Possible conformational changes of scrolls due to thermal fluctuations are analyzed and their thermal stability is examined. Using the full-atomic model, frequency spectrum of thermal vibrations is calculated for the scroll and compared to that of the flat nanoribbon. It is shown that the density of phonon states of the scroll differs from the one of the flat nanoribbon only in the low (ω < 100 cm −1 ) and high (ω > 1450 cm −1 ) frequency ranges. Finally, the linear thermal expansion coefficient for the scroll outer radius is calculated from the long-term dynamics with the help of the developed planar chain model. The scrolls demonstrate anomalously high coefficient of thermal expansion and this property can find new applications.

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Section: V(r) U(θ)mentioning

confidence: 99%

Scroll configurations of carbon nanoribbons

2015

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“…As it was shown previously [Dmitriev et al, 2011a;Baimova et al, 2012a;Dmitriev et al, 2011b], DOS of graphene can be easily changed by strain. As it can be seen from Fig.…”

Section: Phonon Dosmentioning

confidence: 61%

“…It consists of sp 2 -hybridized carbon atoms and demonstrates outstanding stretchability, up to about 20-30%, without being damaged [Kumar and Parks, 2015;Dmitriev et al, 2012;Liu et al, 2007;Lee et al, 2008;Baimova et al, 2012a]. This makes graphene perfect for ESE.…”

Section: Introductionmentioning

confidence: 99%

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Property control by elastic strain engineering: Application to graphene

Baimova

2017

J. Micromech. Mol. Phys.

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Various carbon nanostructures, including graphene, are of great interest nowadays for many applications. It has been shown that graphene has unique physical and mechanical properties and its properties can be controlled by the applied strain. The objective of the present paper is to describe several physical properties of graphene that can be controlled by means of elastic strain engineering. The space of in-plane elastic strain components is divided into regions with different structural configurations and physical properties of graphene. It is shown that a gap in the phonon density of states is observed when graphene is strained close to the appearance of ripples. Sound velocities of unstrained graphene do not depend on the propagation direction but application of strain, apart hydrostatic tension, makes graphene elastically anisotropic. The orientation, amplitude and wavelength of unidirectional ripples in graphene can be controlled by a change in the components of the applied strain.

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“…There is an increasing interest in examining their mechanical [36][37][38][39][40][41][42][43][44][45][46][47] and electronic properties [48][49][50][51][52][53][54][55][56][57][58] under different constrains such as tensile stress to predict the behavior of future possible devices. Particularly, strain studies on graphene nanoribbons are gaining much attention as the control of their mechanical deformation could allow the creation of novel devices for energy harvesting [83][84][85][86] .…”

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confidence: 99%

I-V characteristics of in-plane and out-of-plane strained edge-hydrogenated armchair graphene nanoribbons

Cartamil-Bueno

Rodríguez‐Bolívar

2015

Journal of Applied Physics

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The effects of tensile strain on the current-voltage (I-V) characteristics of hydrogenated-edge armchair graphene nanoribbons (HAGNRs) are investigated by using DFT theory. The strain is introduced in two different ways related to the two types of systems studied in this work: in-plane strained systems (A), and out-of-plane strained systems due to bending (B). These two kinds of strain lead to make a distinction among three cases: in-plane strained systems with strained electrodes (A1) and with unstrained electrodes (A2), and out-of-plane homogeneously strained systems with unstrained, fixed electrodes (B). The systematic simulations to calculate the electronic transmission between two electrodes were focused on systems of 8 and 11 dimers in width. The results show that the differences between cases A2 and B are negligible, even though the strain mechanisms are different: in the plane case, the strain is uniaxial along its length, while in the bent case the strain is caused by the arc deformation. Based on the study, a new type of NEMS-solid state switching device is proposed.

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Unidirectional ripples in strained graphene nanoribbons with clamped edges at zero and finite temperatures

Cited by 75 publications

References 46 publications

Scroll configurations of carbon nanoribbons

Scroll configurations of carbon nanoribbons

Property control by elastic strain engineering: Application to graphene

I-V characteristics of in-plane and out-of-plane strained edge-hydrogenated armchair graphene nanoribbons

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