Electron-transport and gas sensing in armchair graphene nanoribbons by density functional method

2021 ◽  
Vol 132 ◽  
pp. 105881
Author(s):  
Homa Saeidfirozeh ◽  
Azizollah Shafiekhani ◽  
Mohammad Bagher Askari
Keyword(s):  
Electron Transport ◽  
Density Functional ◽  
Gas Sensing ◽  
Graphene Nanoribbons ◽  
Density Functional Method ◽  
Functional Method ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene

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 Density-functional method for nonequilibrium electron transport

2002 ◽  
Vol 65 (16) ◽  
Author(s):  
Mads Brandbyge ◽  
José-Luis Mozos ◽  
Pablo Ordejón ◽  
Jeremy Taylor ◽  
Kurt Stokbro
Keyword(s):  
Electron Transport ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Nonequilibrium Electron

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.

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.

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