Current-induced runaway vibrations in dehydrogenated graphene nanoribbons

We employ a semi-classical Langevin approach to study current-induced atomic dynamics in a partially dehydrogenated armchair graphene nanoribbon. All parameters are obtained from density functional theory. The dehydrogenated carbon dimers behave as effective impurities, whose motion decouples from the rest of carbon atoms. The electrical current can couple the dimer motion in a coherent fashion. The coupling, which is mediated by nonconservative and pseudo-magnetic current-induced forces, change the atomic dynamics, and thereby show their signature in this simple system. We study the atomic dynamics and current-induced vibrational instabilities using a simplified eigen-mode analysis. Our study illustrates how armchair nanoribbons can serve as a possible testbed for probing the current-induced forces.

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Density functional theory study of carbon monoxide adsorption on transition metal doped armchair graphene nanoribbon

Materials Today Proceedings ◽

10.1016/j.matpr.2021.11.078 ◽

2021 ◽

Author(s):

R. Deji ◽

Akarsh Verma ◽

Navjot Kaur ◽

B.C. Choudhary ◽

Ramesh K. Sharma

Keyword(s):

Density Functional Theory ◽

Carbon Monoxide ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Carbon Monoxide Adsorption ◽

Metal Doped ◽

Armchair Graphene Nanoribbon ◽

Armchair Graphene

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Density Functional Theory Study of Gold Doped Armchair Graphene Nanoribbons with Vacancies

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2018.7381 ◽

2018 ◽

Vol 15 (5) ◽

pp. 1484-1489

Author(s):

Lotfi Benchallal ◽

Slimane Haffad ◽

Lyes Lamiri ◽

Fouad Boubenider ◽

Hachemi Zitoune ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Graphene Nanoribbons ◽

Density Functional Theory Study ◽

Functional Theory ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene

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Electronic and Optical Properties of the Narrowest Armchair Graphene Nanoribbons Studied by Density Functional Methods

Australian Journal of Chemistry ◽

10.1071/ch16187 ◽

2016 ◽

Vol 69 (9) ◽

pp. 960 ◽

Cited By ~ 6

Author(s):

Chia-Nan Yeh ◽

Pei-Yin Lee ◽

Jeng-Da Chai

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Ground State ◽

Density Functional ◽

Graphene Nanoribbons ◽

Finite Size ◽

Functional Theory ◽

Electronic And Optical Properties ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene

In the present study, a series of planar poly(p-phenylene) (PPP) oligomers with n phenyl rings (n = 1–20), designated as n-PP, are taken as finite-size models of the narrowest armchair graphene nanoribbons with hydrogen passivation. The singlet-triplet energy gap, vertical ionization potential, vertical electron affinity, fundamental gap, optical gap, and exciton binding energy of n-PP are calculated using Kohn-Sham density functional theory and time-dependent density functional theory with various exchange-correlation density functionals. The ground state of n-PP is shown to be singlet for all the chain lengths studied. In contrast to the lowest singlet state (i.e., the ground state) of n-PP, the lowest triplet state of n-PP and the ground states of the cation and anion of n-PP are found to exhibit some multi-reference character. Overall, the electronic and optical properties of n-PP obtained from the ωB97 and ωB97X functionals are in excellent agreement with the available experimental data.

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Negative differential resistance induced by SiNx co-dopant in armchair graphene nanoribbon

Modern Physics Letters B ◽

10.1142/s0217984914502297 ◽

2014 ◽

Vol 28 (29) ◽

pp. 1450229 ◽

Cited By ~ 2

Author(s):

Cai-ping Cheng ◽

Hui-fang Hu ◽

Zhao-jin Zhang ◽

Quanhui Liu ◽

Ying Chen ◽

...

Keyword(s):

Electronic Structure ◽

Negative Differential Resistance ◽

Density Functional ◽

Graphene Nanoribbons ◽

Differential Resistance ◽

Functional Theory ◽

Co Doping ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene Nanoribbon ◽

Armchair Graphene

By adopting density functional theory in combination with nonequilibrium Green's functions, we investigated the electronic structure and transport properties of silicon/nitrogen ( Si / N ) co-doping armchair graphene nanoribbons (AGNRs) with SiN x co-dopant incorporated in neighboring carbon atoms. The results demonstrate that the electronic structure can be modulated by introducing SiN x co-dopants in AGNRs. The striking negative differential resistance behaviors in the range of low bias can be observed in Si / N co-doped AGNR devices. These remarkable properties suggest the potential application of Si / N co-doping AGNRs in molectronics.

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Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations

RSC Advances ◽

10.1039/c5ra25278d ◽

2016 ◽

Vol 6 (26) ◽

pp. 21954-21960 ◽

Cited By ~ 20

Author(s):

E. Gracia-Espino ◽

F. López-Urías ◽

H. Terrones ◽

M. Terrones

Keyword(s):

Density Functional Theory ◽

Electron Transport ◽

Quantum Transport ◽

Density Functional ◽

Graphene Nanoribbons ◽

Functional Theory ◽

Transport Studies ◽

Armchair Graphene Nanoribbons ◽

Boron Nitrogen ◽

Armchair Graphene

Quantum transport studies are performed on doped (boron, nitrogen, oxygen, silicon, phosphorus, and sulfur) and functionalized (borane, amine, hydroxyl, thiol, silane, silene, phosphine, and phosphorane) armchair graphene nanoribbons by means of density functional theory.

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Density functional theory investigation of negative differential resistance and efficient spin filtering in niobium-doped armchair graphene nanoribbons

Physical Chemistry Chemical Physics ◽

10.1039/c7cp05921c ◽

2017 ◽

Vol 19 (43) ◽

pp. 29685-29692 ◽

Cited By ~ 9

Author(s):

Jitendra Kumar ◽

Harshal B. Nemade ◽

P. K. Giri

Keyword(s):

Density Functional Theory ◽

Negative Differential Resistance ◽

Density Functional ◽

Graphene Nanoribbons ◽

Differential Resistance ◽

Functional Theory ◽

Niobium Doped ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene ◽

Spin Filtering

A niobium-doped AGNR for efficient negative differential resistance and spin filtering applications.

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Ultranarrow heterojunctions of armchair-graphene nanoribbons as resonant-tunnelling devices

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04368c ◽

2019 ◽

Vol 21 (45) ◽

pp. 24867-24875

Author(s):

F. Sánchez-Ochoa ◽

Jie Zhang ◽

Yueyao Du ◽

Zhiwei Huang ◽

G. Canto ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Graphene Nanoribbons ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Resonant Tunnelling ◽

Spin Polarized ◽

Armchair Graphene Nanoribbons ◽

Non Equilibrium Green’S Function ◽

Armchair Graphene

Armchair-graphene nanoribbons heterojunctions are revealed as extremely narrow resonant-tunnelling devices. This is supported by spin-polarized density functional theory calculations combined with the non-equilibrium Green's function formalism.

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Tuning electronic and magnetic properties of zigzag graphene nanoribbons with a Stone–Wales line defect by position and axis tensile strain

RSC Advances ◽

10.1039/c5ra01612f ◽

2015 ◽

Vol 5 (42) ◽

pp. 33407-33413 ◽

Cited By ~ 11

Author(s):

W. X. Zhang ◽

C. He ◽

T. Li ◽

S. B. Gong

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Density Functional ◽

Tensile Strain ◽

Graphene Nanoribbons ◽

Line Defect ◽

Functional Theory ◽

Electronic And Magnetic Properties ◽

Zigzag Graphene Nanoribbons

The structural, electronic and magnetic properties can be modulated by changing the SW LD locations and axis tensile strain of 10-ZGNRs using density functional theory.

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