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

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.

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

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

Spin–orbit coupling prevents spin channel suppression of transition metal atoms on armchair graphene nanoribbons

2018 ◽  
Vol 20 (47) ◽  
pp. 29826-29832 ◽  
Author(s):  
W. Y. Rojas ◽  
Cesar E. P. Villegas ◽  
A. R. Rocha
Keyword(s):  
Density Functional ◽  
Graphene Nanoribbons ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Functional Theory ◽  
Transition Metal Atoms ◽  
Spin Polarized ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene

We investigate the spin-dependent electronic and transport properties of armchair graphene nanoribbons including spin–orbit coupling due to the presence of nickel and iridium adatoms by using ab initio calculations within the spin-polarized density functional theory and non-equilibrium Green's function formalism.

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

2016 ◽  
Vol 69 (9) ◽  
pp. 960 ◽  
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.

Electron transport study on functionalized armchair graphene nanoribbons: DFT calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (26) ◽  
pp. 21954-21960 ◽  
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.

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

Two dimensional MoS2 meets porphyrins via intercalation to enhance the electrocatalytic activity toward hydrogen evolution

Nanoscale ◽  
2019 ◽  
Vol 11 (9) ◽  
pp. 3780-3785 ◽  
Author(s):  
Ik Seon Kwon ◽  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Hee Won Seo ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Electrocatalytic Activity ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Spin Polarized

Mn-Porphyrin-MoS2 exhibits excellent electrocatalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

Intercalation of cobaltocene into WS2 nanosheets for enhanced catalytic hydrogen evolution reaction

2019 ◽  
Vol 7 (14) ◽  
pp. 8101-8106 ◽  
Author(s):  
In Hye Kwak ◽  
Hafiz Ghulam Abbas ◽  
Ik Seon Kwon ◽  
Yun Chang Park ◽  
Jaemin Seo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized ◽  
Catalytic Hydrogen ◽  
Catalytic Hydrogen Evolution ◽  
Ws2 Nanosheets

Cobaltocene-intercalated WS2 nanosheets exhibit excellent catalytic activity toward the hydrogen evolution reaction, which is supported by spin-polarized density functional theory calculations.

scholarly journals Current-induced runaway vibrations in dehydrogenated graphene nanoribbons

2016 ◽  
Vol 7 ◽  
pp. 68-74 ◽  
Author(s):  
Rasmus Bjerregaard Christensen ◽  
Jing-Tao Lü ◽  
Per Hedegård ◽  
Mads Brandbyge
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Electrical Current ◽  
Mode Analysis ◽  
Functional Theory ◽  
Magnetic Current ◽  
Langevin Approach ◽  
Armchair Graphene Nanoribbon ◽  
Armchair Graphene

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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