Electronic and optical properties of surface-functionalized armchair graphene nanoribbons

The functional groups on armchair graphene nanoribbons affect the spatial distribution of the wavefunction and influence the electronic and optical properties as well.

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Electronic and optical properties of surface hydrogenated armchair graphene nanoribbons: a theoretical study

RSC Advances ◽

10.1039/c5ra26686f ◽

2016 ◽

Vol 6 (14) ◽

pp. 11786-11794 ◽

Cited By ~ 8

Author(s):

Xi Zhu ◽

Min Wang

Keyword(s):

Optical Properties ◽

Spatial Distribution ◽

Theoretical Study ◽

Graphene Nanoribbons ◽

Electronic And Optical Properties ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene

The hydrogen coverage on armchair graphene nanoribbons affects the spatial distribution of the wavefunction locally, revealing a confinement phenomenon, and influences the electronic and optical properties as well.

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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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Electronic and Optical Properties of O-Terminated Armchair Graphene Nanoribbons

Chinese Journal of Chemical Physics ◽

10.1063/1674-0068/29/cjcp1506125 ◽

2016 ◽

Vol 29 (2) ◽

pp. 205-211 ◽

Cited By ~ 2

Author(s):

Dao-bang Lu ◽

Chang-geng Luo ◽

Yu-ling Song ◽

Qun-na Pan ◽

Chun-ying Pu

Keyword(s):

Optical Properties ◽

Graphene Nanoribbons ◽

Electronic And Optical Properties ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene

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Multi-orbital tight binding model for the electronic and optical properties of armchair graphene nanoribbons in the presence of a periodic potential

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/abdf01 ◽

2021 ◽

Author(s):

Nguyen N. Hieu ◽

Po-Hsin Shih ◽

Thi-Nga Do ◽

Chuong Nguyen

Keyword(s):

Optical Properties ◽

Periodic Potential ◽

Graphene Nanoribbons ◽

Tight Binding ◽

Tight Binding Model ◽

Binding Model ◽

Electronic And Optical Properties ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene

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Edge Chemistry of Armchair Graphene Nanoribbons Containing Sulfur Functional Groups: Towards an Understanding of the Spin‐Dependent Electrochemistry

Advanced Theory and Simulations ◽

10.1002/adts.201900219 ◽

2020 ◽

Vol 3 (3) ◽

pp. 1900219

Author(s):

Florentino López‐Urías ◽

Juan L. Fajardo‐Díaz ◽

Alejandro J. Cortés‐López ◽

Cristina L. Rodríguez‐Corvera ◽

Luis E. Jiménez‐Ramírez ◽

...

Keyword(s):

Functional Groups ◽

Graphene Nanoribbons ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene

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Role Played by Edge-Defects in the Optical Properties of Armchair Graphene Nanoribbons

Nanomaterials ◽

10.3390/nano11123229 ◽

2021 ◽

Vol 11 (12) ◽

pp. 3229

Author(s):

Thi-Nga Do ◽

Godfrey Gumbs ◽

Danhong Huang ◽

Bui D. Hoi ◽

Po-Hsin Shih

Keyword(s):

Optical Properties ◽

Graphene Nanoribbons ◽

Tight Binding ◽

Edge States ◽

Binding Model ◽

Edge Defect ◽

Flat Bands ◽

Edge Defects ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene

We explore the implementation of specific optical properties of armchair graphene nanoribbons (AGNRs) through edge-defect manipulation. This technique employs the tight-binding model in conjunction with the calculated absorption spectral function. Modification of the edge states gives rise to the diverse electronic structures with striking changes in the band gap and special flat bands at low energy. The optical-absorption spectra exhibit unique excitation peaks, and they strongly depend on the type and period of the edge extension. Remarkably, there exist the unusual transition channels associated with the flat bands for selected edge-modified systems. We discovered the special rule governing how the edge-defect influences the electronic and optical properties in AGNRs. Our theoretical prediction demonstrates an efficient way to manipulate the optical properties of AGNRs. This might be of importance in the search for suitable materials designed to have possible technology applications in nano-optical, plasmonic and optoelectronic devices.

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Role Played by Edge-Defects in the Optical Properties of Armchair Graphene Nanoribbons

10.20944/preprints202110.0427.v1 ◽

2021 ◽

Author(s):

Thi-Nga Do ◽

Godfrey Gumbs ◽

Danhong Huang ◽

D. Hoi Bui ◽

Po-Hsin Shih

Keyword(s):

Optical Properties ◽

Graphene Nanoribbons ◽

Tight Binding ◽

Edge States ◽

Binding Model ◽

Edge Defect ◽

Flat Bands ◽

Edge Defects ◽

Armchair Graphene Nanoribbons ◽

Armchair Graphene

We explore the implementation of specific optical properties of armchair graphene nanoribbons (AGNRs) through edge-defect manipulation. This technique employs the tight-binding model in conjunction with the calculated absorption spectral function. Modification of the edge states gives rise to the diverse electronic structures with striking changes in the band gap and special flat bands at low energy. The optical-absorption spectra exhibit exotic excitation peaks and they strongly depend on the type and period of the edge extension. Remarkably, there exist the unusual transition channels associated with the flat bands for selected edge-modified systems. We discover the special rule governing how the edge-defect influences the electronic and optical properties in AGNRs. Our theoretical prediction demonstrates an efficient way to manipulate the optical properties of AGNRs. This might be of importance in the search for suitable materials designed to have possible technology applications in nano-optical, plasmonic and optoelectronic devices.

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