scholarly journals Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study

2010 ◽  
Vol 97 (6) ◽  
pp. 063113 ◽  
Author(s):  
Gunn Kim ◽  
J. Bernholc ◽  
Young-Kyun Kwon
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Band Gap ◽  
Electric Fields ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Gap Control

Density Functional Theory Study on Energy Band Gap of Armchair Silicene Nanoribbons with Periodic Nanoholes

MRS Advances ◽  
2016 ◽  
Vol 1 (22) ◽  
pp. 1613-1618 ◽  
Author(s):  
Sadegh Mehdi Aghaei ◽  
Irene Calizo
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Energy Band ◽  
Quantum Confinement ◽  
Density Functional ◽  
Quantum Confinement Effect ◽  
Density Functional Theory Study ◽  
Energy Band Gap ◽  
Functional Theory ◽  
Silicene Nanoribbons

ABSTRACTIn this study, density functional theory (DFT) is employed to investigate the electronic properties of armchair silicene nanoribbons perforated with periodic nanoholes (ASiNRPNHs). The dangling bonds of armchair silicene nanoribbons (ASiNR) are passivated by mono- (:H) or di-hydrogen (:2H) atoms. Our results show that the ASiNRs can be categorized into three groups based on their width: W = 3P − 1, 3P, and 3P + 1, P is an integer. The band gap value order changes from “EG (3P − 1) < EG (3P) < EG (3P + 1)” to “EG (3P + 1) < EG (3P − 1) < EG (3P)” when edge hydrogenation varies from mono- to di-hydrogenated. The energy band gap values for ASiNRPNHs depend on the nanoribbons width and the repeat periodicity of the nanoholes. The band gap value of ASiNRPNHs is larger than that of pristine ASiNRs when repeat periodicity is even, while it is smaller than that of pristine ASiNRs when repeat periodicity is odd. In general, the value of energy band gap for ASiNRPNHs:2H is larger than that of ASiNRPNHs:H. So a band gap as large as 0.92 eV is achievable with ASiNRPNHs of width 12 and repeat periodicity of 2. Furthermore, creating periodic nanoholes near the edge of the nanoribbons cause a larger band gap due to a strong quantum confinement effect.

Differential Response of Doped/Defective Graphene and Dopamine to Electric Fields: A Density Functional Theory Study

2015 ◽  
Vol 119 (24) ◽  
pp. 13972-13978 ◽  
Author(s):  
J. Ortiz-Medina ◽  
F. López-Urías ◽  
H. Terrones ◽  
F. J. Rodríguez-Macías ◽  
M. Endo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Fields ◽  
Density Functional ◽  
Differential Response ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Defective Graphene
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