Tuning the Energy Band Structures and Optical Properties of Armchair Graphene Nanoribbons Using Oxygen Adsorption

2020 ◽  
Vol 49 (6) ◽  
pp. 3677-3683
Author(s):  
Weihua Wang ◽  
Cuilan Zhao ◽  
Peifang Li ◽  
Xuying Wang
Keyword(s):  
Optical Properties ◽  
Energy Band ◽  
Graphene Nanoribbons ◽  
Oxygen Adsorption ◽  
Band Structures ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene

Electronic and optical properties of surface-functionalized armchair graphene nanoribbons

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23974-23980 ◽  
Author(s):  
Min Wang ◽  
Si Xing Song ◽  
Hai Xing Zhao ◽  
Yu Chen Wang
Keyword(s):  
Optical Properties ◽  
Spatial Distribution ◽  
Functional Groups ◽  
Graphene Nanoribbons ◽  
Electronic And Optical Properties ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene

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

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.

scholarly journals THE EFFECT OF CRITICAL ELECTRIC FIELDS ON THE ELECTRONIC DISTRIBUTION OF BILAYER ARMCHAIR GRAPHENE NANORIBBONS

2021 ◽  
pp. 98-112
Author(s):  
Lam Thuy Duong Nguyen ◽  
Thi Kim Quyen Nguyen ◽  
Nguyen Huu Hanh Pham ◽  
Dang Khoa Le ◽  
Van Chinh Ngo ◽  
...  
Keyword(s):  
Electric Field ◽  
Electric Fields ◽  
Energy Band ◽  
Graphene Nanoribbons ◽  
Strong Impact ◽  
Parallel Electric Field ◽  
Electronic Distribution ◽  
Wide Range ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene

We employed tight-binding calculations and Green’s function formalism to investigate the effect of applied electric fields on the energy band and electronic properties of bilayer armchair graphene nanoribbons (BL-AGNRs). The results show that the perpendicular electric field has a strong impact on modifying and controlling the bandgap of BL-AGNRs. At the critical values of this electric field, distortions of energy dispersion in subbands and the formation of new electronic excitation channels occur strongly. These originate from low-lying energies near the Fermi level and move away from the zero-point with the increment of the electric field. Phase transitions and structural changes clearly happen in these materials. The influence of the parallel electric field is less important in changing the gap size, resulting in the absence of the critical voltage over a very wide range [–1.5 V; 1.5 V] for the semiconductor-insulator group. Nevertheless, it is interesting to note the powerful role of the parallel electric field in modifying the energy band and electronic distribution at each energy level. These results contribute to an overall picture of the physics model and electronic structure of BL-AGNRs under stimuli, which can be a pathway to real applications in the future, particularly for electronic devices.

Energy band engineering via “Bite” defect located on N = 8 armchair graphene nanoribbons

Nano Research ◽  
2021 ◽  
Author(s):  
Shijie Sun ◽  
Yurou Guan ◽  
Zhenliang Hao ◽  
Zilin Ruan ◽  
Hui Zhang ◽  
...  
Keyword(s):  
Energy Band ◽  
Graphene Nanoribbons ◽  
Band Engineering ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene

Electronic and Optical Properties of O-Terminated Armchair Graphene Nanoribbons

2016 ◽  
Vol 29 (2) ◽  
pp. 205-211 ◽  
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

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

RSC Advances ◽  
2016 ◽  
Vol 6 (14) ◽  
pp. 11786-11794 ◽  
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.

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

Nanomaterials ◽  
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.

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

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.

Optical properties of armchair graphene nanoribbons embedded in hexagonal boron nitride lattices

2012 ◽  
Vol 111 (9) ◽  
pp. 093512 ◽  
Author(s):  
Hamed Nematian ◽  
Mahdi Moradinasab ◽  
Mahdi Pourfath ◽  
Morteza Fathipour ◽  
Hans Kosina
Keyword(s):  
Optical Properties ◽  
Boron Nitride ◽  
Graphene Nanoribbons ◽  
Hexagonal Boron Nitride ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene

Understanding the electrochemistry of armchair graphene nanoribbons containing nitrogen and oxygen functional groups: DFT calculations

2020 ◽  
Vol 22 (8) ◽  
pp. 4533-4543 ◽  
Author(s):  
Florentino López-Urías ◽  
Juan L. Fajardo-Díaz ◽  
Alejandro J. Cortés-López ◽  
Cristina L. Rodríguez-Corvera ◽  
Luis E. Jiménez-Ramírez ◽  
...  
Keyword(s):  
Band Structure ◽  
Dft Calculations ◽  
Structure Formation ◽  
Energy Band ◽  
Formation Energy ◽  
Graphene Nanoribbons ◽  
Band Gaps ◽  
Electronic Charge ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene

Results are shown for the band structure, formation energy, band gaps, oxidation and reduction energies, electronic charge deficit, and global hydrophilicity index.

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