Adsorption of epoxy and hydroxyl groups on zigzag graphene nanoribbons: Insights from density functional calculations

2012 ◽  
Vol 392 (1) ◽  
pp. 33-45 ◽  
Author(s):  
Shaobin Tang ◽  
Shiyong Zhang
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Hydroxyl Groups ◽  
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.

Bridging Hydroxyl Groups in Faujasite:  Periodic vs Cluster Density Functional Calculations

1999 ◽  
Vol 103 (19) ◽  
pp. 3772-3777 ◽  
Author(s):  
Jörg-Rüdiger Hill ◽  
Clive M. Freeman ◽  
Bernard Delley
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hydroxyl Groups ◽  
Cluster Density

scholarly journals Impurity Substitution Enhances Thermoelectric Figure of Merit in Zigzag Graphene Nanoribbons

2021 ◽  
Vol 2021 ◽  
pp. 1-10
Author(s):  
Saeideh Ramezani Akbarabadi ◽  
Mojtaba Madadi Asl
Keyword(s):  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Density Functional ◽  
Graphene Nanoribbons ◽  
Electrical Conductance ◽  
Thermal Conductance ◽  
Simultaneous Increase ◽  
Thermoelectric Figure Of Merit ◽  
Thermoelectric Figure ◽  
Zigzag Graphene Nanoribbons

The thermoelectric properties of zigzag graphene nanoribbons (ZGNRs) are sensitive to chemical modification. In this study, we employed density functional theory (DFT) combined with the nonequilibrium green’s function (NEGF) formalism to investigate the thermoelectric properties of a ZGNR system by impurity substitution of single and double nitrogen (N) atoms into the edge of the nanoribbon. N-doping changes the electronic transmission probability near the Fermi energy and suppresses the phononic transmission. This results in a modified electrical conductance, thermal conductance, and thermopower. Ultimately, simultaneous increase of the thermopower and suppression of the electron and phonon contributions to the thermal conductance leads to the significant enhancement of the figure of merit in the perturbed (i.e., doped) system compared to the unperturbed (i.e., nondoped) system. Increasing the number of dopants not only changes the nature of transport and the sign of thermopower but also further suppresses the electron and phonon contributions to the thermal conductance, resulting in an enhanced thermoelectric figure of merit. Our results may be relevant for the development of ZGNR devices with enhanced thermoelectric efficiency.

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.

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.

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