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.

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

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.

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.

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.

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.

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

2014 ◽  
Vol 28 (29) ◽  
pp. 1450229 ◽  
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.

First-Principles and Quantum Transport Studies of Metal-Graphene End Contacts

2010 ◽  
Vol 1259 ◽  
Author(s):  
Kyeongjae Cho ◽  
Cheng Gong ◽  
Geunsik Lee ◽  
Weichao Wang ◽  
Bin Shan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Transport ◽  
First Principles ◽  
Density Functional ◽  
Chemical Potential ◽  
Contact Structures ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Transport Studies ◽  
Non Equilibrium Green’S Function

AbstractMetal-graphene contact is of critical significance in graphene-based nanoelectronics. There are two possible metal-graphene contact geometries: side-contact and end-contact. In this paper, we apply first-principles calculations to study metal-graphene end-contact for these three commonly used electrode metals (Ni, Pd and Ti) and find that they have distinctive stable end-contact geometries with graphene. Transport properties of these metal-graphene-metal (M-G-M) end-contact structures are investigated by density functional theory non-equilibrium Green’s function (DFT-NEGF) algorithm. The Transmission as a function of chemical potential (E-EF) shows asymmetric curves relative to the Fermi level. Transmission curves of Ni-G-Ni and Ti-G-Ti contact structures indicate that bulk graphene sheet is n-doped by Ni and Ti electrodes, but that of Pd-G-Pd shows p-doping of graphene by Pd electrode. The contact behaviors of these electrodes are consistent with experimental observations.

Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

2021 ◽  
Author(s):  
Yaoxing Sun ◽  
Bei Zhang ◽  
shidong zhang ◽  
Dan Zhang ◽  
Jiwei Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Functional Theory ◽  
Spintronic Devices ◽  
Spin Polarized ◽  
Electron Transport Properties ◽  
Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

Sign in / Sign up

Export Citation Format

Share Document