scholarly journals Effects of magnetism and electric field on the energy gap of bilayer graphene nanoflakes

2010 ◽  
Vol 81 (4) ◽  
Author(s):  
Bhagawan Sahu ◽  
Hongki Min ◽  
Sanjay K. Banerjee
Keyword(s):  
Electric Field ◽  
Energy Gap ◽  
Bilayer Graphene ◽  
Graphene Nanoflakes

scholarly journals TAO-DFT Study on the Electronic Properties of Diamond-Shaped Graphene Nanoflakes

Nanomaterials ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 1236 ◽  
Author(s):  
Hong-Jui Huang ◽  
Sonai Seenithurai ◽  
Jeng-Da Chai
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Quantitative Measure ◽  
Smooth Transition ◽  
Von Neumann Entropy ◽  
Triplet Energy ◽  
Von Neumann ◽  
Graphene Nanoflakes ◽  
Radical Nature

At the nanoscale, it has been rather troublesome to properly explore the properties associated with electronic systems exhibiting a radical nature using traditional electronic structure methods. Graphene nanoflakes, which are graphene nanostructures of different shapes and sizes, are typical examples. Recently, TAO-DFT (i.e., thermally-assisted-occupation density functional theory) has been formulated to tackle such challenging problems. As a result, we adopt TAO-DFT to explore the electronic properties associated with diamond-shaped graphene nanoflakes with n = 2–15 benzenoid rings fused together at each side, designated as n-pyrenes (as they could be expanded from pyrene). For all the n values considered, n-pyrenes are ground-state singlets. With increasing the size of n-pyrene, the singlet-triplet energy gap, vertical ionization potential, and fundamental gap monotonically decrease, while the vertical electron affinity and symmetrized von Neumann entropy (which is a quantitative measure of radical nature) monotonically increase. When n increases, there is a smooth transition from the nonradical character of the smaller n-pyrenes to the increasing polyradical nature of the larger n-pyrenes. Furthermore, the latter is shown to be related to the increasing concentration of active orbitals on the zigzag edges of the larger n-pyrenes.

scholarly journals Electronic Properties of Bilayer Graphene Strongly Coupled to Interlayer Stacking and an External Electric Field

2015 ◽  
Vol 115 (1) ◽  
Author(s):  
Changwon Park ◽  
Junga Ryou ◽  
Suklyun Hong ◽  
Bobby G. Sumpter ◽  
Gunn Kim ◽  
...  
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
External Electric Field ◽  
Bilayer Graphene ◽  
Strongly Coupled

Electric field driven magnetic phase transition in graphene nanoflakes

2013 ◽  
Vol 103 (13) ◽  
pp. 133103 ◽  
Author(s):  
Aiping Zhou ◽  
Weidong Sheng ◽  
S. J. Xu
Keyword(s):  
Phase Transition ◽  
Electric Field ◽  
Magnetic Phase Transition ◽  
Magnetic Phase ◽  
Graphene Nanoflakes

Semiconducting properties of bilayer graphene modulated by an electric field for next-generation atomic-film electronics

2014 ◽  
Vol 47 (9) ◽  
pp. 094003 ◽  
Author(s):  
K Tsukagoshi ◽  
S-L Li ◽  
H Miyazaki ◽  
A Aparecido-Ferreira ◽  
S Nakaharai
Keyword(s):  
Electric Field ◽  
Bilayer Graphene ◽  
Next Generation ◽  
Semiconducting Properties
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