Investigations of the band structures of edge-defect zigzag graphene nanoribbons using density functional theory

RSC Advances ◽  
2016 ◽  
Vol 6 (46) ◽  
pp. 39587-39594 ◽  
Author(s):  
Hye Sook Moon ◽  
Je Moon Yun ◽  
Kwang Ho Kim ◽  
Seung Soon Jang ◽  
Seung Geol Lee
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Band Structures ◽  
Functional Theory ◽  
Edge Defect ◽  
Zigzag Graphene Nanoribbons

Band structures of edge-oxidized (left) and edge-nitrided (right) zigzag graphene nanoribbons.

Tuning electronic and magnetic properties of zigzag graphene nanoribbons with a Stone–Wales line defect by position and axis tensile strain

RSC Advances ◽  
2015 ◽  
Vol 5 (42) ◽  
pp. 33407-33413 ◽  
Author(s):  
W. X. Zhang ◽  
C. He ◽  
T. Li ◽  
S. B. Gong
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Tensile Strain ◽  
Graphene Nanoribbons ◽  
Line Defect ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Zigzag Graphene Nanoribbons

The structural, electronic and magnetic properties can be modulated by changing the SW LD locations and axis tensile strain of 10-ZGNRs using density functional theory.

Effect of electric field on the electronic and magnetic properties of a graphene nanoribbon/aluminium nitride bilayer system

RSC Advances ◽  
2015 ◽  
Vol 5 (61) ◽  
pp. 49308-49316 ◽  
Author(s):  
Victor V. Ilyasov ◽  
Chuong V. Nguyen ◽  
Igor V. Ershov ◽  
Nguyen N. Hieu
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electric Field ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Aluminium Nitride ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
System P ◽  
Zigzag Graphene Nanoribbons

The effect of an external electric field on the electronic and magnetic properties of the heterostructure of zigzag graphene nanoribbons (ZGNRs) placed on an aluminium nitride nanosheet (AlNNS) is studied using density functional theory (DFT).

scholarly journals Electronic Transport in the V-Shaped Edge Distorted Zigzag Graphene Nanoribbons with Substitutional Doping

2019 ◽  
Vol 2019 ◽  
pp. 1-8
Author(s):  
Nguyen Thanh Tien ◽  
Nguyen Van Ut ◽  
Bui Thai Hoc ◽  
Tran Thi Ngoc Thao ◽  
Nguyen Duy Khanh
Keyword(s):  
Density Functional Theory ◽  
Electronic Transport ◽  
Transmission Spectrum ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Electron Localization ◽  
Functional Theory ◽  
Substitutional Doping ◽  
Electronic Nanodevices ◽  
Zigzag Graphene Nanoribbons

Density-functional theory (DFT) in combination with the nonequilibrium Green’s function formalism is used to study the effect of substitutional doping on the electronic transport properties of V-shaped edge distorted zigzag graphene nanoribbons (DZGNRs), in which DZGNRs with the various widths of four-, six-, and eight-zigzag chains are passivated by H atoms. In this work, Si atoms are used to substitute carbon atoms located at the center of the samples. Our calculated results have determined that Si can change the material type by the number of dopants. We found that the transmission spectrum strongly depends on the various widths. The width of eight-zigzag chains exhibits the largest transmission among four- and six-zigzag chains, and the single Si substitution presents larger transmission than the double case. The obtained results are explained in terms of electron localization in the system due to the presence of distortion at edge and impurities. The relationships between the transmission spectrum, the device density of states, and the I-V curves indicate that DZGNRs are the highly potential material for electronic nanodevices.

Density functional theory study of adsorption and diffusion of potassium atoms on zigzag graphene nanoribbons with different terminal groups

2021 ◽  
Author(s):  
Junwei Yang ◽  
Hua Zhao ◽  
Lei Ke ◽  
Xing Liu ◽  
Shengbin Cao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Negligible Effect ◽  
Edge Region ◽  
Functional Theory ◽  
Atom Diffusion ◽  
Inner Region ◽  
And Diffusion ◽  
Zigzag Graphene Nanoribbons

Despite the extensive use of graphene-based materials in K-ion batteries, the effects of various edge morphologies of graphene on K atom adsorption and diffusion are unclear. In this study, the effects of K atom adsorption and diffusion on zigzag graphene nanoribbons (ZGNRs) with hydrogen (−H), ketone (=O), hydroxyl (−OH), and carboxyl (−COOH) terminal groups were investigated by density functional theory calculations. ZGNRs terminating with −H, =O and −COOH promote K atom adsorption, whereas those terminating with −OH suppress it. The −H, =O, −OH and −COOH terminations have a negligible effect on K atom diffusion in the inner region of ZGNRs. In the edge region, the diffusion barriers are nearly unchanged for −H and −OH terminations; however, they are increased for =O and −COOH terminations in the edge region compared to those in the inner region. All the terminal groups hinder K atom diffusion from the edge region toward the inner region. Our results suggest that −H termination enhances K atom adsorption and has a negligible effect on the diffusion barrier of K atom in the edge region. Therefore, the ZGNR with −H termination could be a promising candidate for K-ion batteries.

scholarly journals The Magnetic Band-Structures of Ordered PtxFe1−x, PtxCo1−x, and PtxNi1−x (x = 0.25, 0.50, and 0.75)

2020 ◽  
Vol 6 (4) ◽  
pp. 61
Author(s):  
Ian Shuttleworth
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
High Symmetry ◽  
Band Structures ◽  
Electronic Band ◽  
Functional Theory ◽  
Ni Alloys ◽  
Spin Polarized ◽  
Electronic Band Structures

The electronic band structures of the ordered L12 and L10 phases of the PtxM1−x (M = Fe, Co and Ni) alloys were investigated using spin-polarized density functional theory (DFT). The relative contributions of both itinerant (Stoner) and localized magnetism at the high-symmetry k-points were determined and discussed qualitatively. Significant directional effects were identified along the A and R directions of the L10 and L12 alloys, respectively, and are discussed in terms of charge channeling effects.

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 Adjusting the band structure and defects of ZnO quantum dots via tin doping

RSC Advances ◽  
2017 ◽  
Vol 7 (19) ◽  
pp. 11345-11354 ◽  
Author(s):  
Weimin Yang ◽  
Bing Zhang ◽  
Qitu Zhang ◽  
Lixi Wang ◽  
Bo Song ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Band Structure ◽  
Density Functional ◽  
Band Structures ◽  
Functional Theory ◽  
Doped Zno ◽  
Zno Quantum Dots

The structures and band structures of Sn doped ZnO were investigated by density functional theory as well as experiment.

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