Nano Electro Mechanics of Semiconducting Carbon Nanotube

2002 ◽  
Vol 69 (4) ◽  
pp. 451-453 ◽  
Author(s):  
S. Peng ◽  
K. Cho
Keyword(s):  
Carbon Nanotube ◽  
Electronic Properties ◽  
First Principles ◽  
Mechanical Systems ◽  
Mechanical Deformation ◽  
First Principles Calculations

The effect of a flattening distortion on the electronic properties of a semiconducting carbon nanotube is investigated through first-principles calculations. As a function of the mechanical deformation, electronic bandgap is reduced leading to a semiconductor-metal transition. However, further deformation reopens the bandgap and induces a metal-semiconductor transition. The semiconductor–metal transitions take place as a result of curvature-induced hybridization effects, and this finding can be applied to develop novel nano electro mechanical systems.

Tuning electronic properties and band gap engineering of defective carbon nanotube bundles: First principles calculations

2017 ◽  
Vol 7 (6) ◽  
pp. 516-522 ◽  
Author(s):  
Jamal Talla ◽  
Majid Abusini ◽  
Khaled Khazaeleh ◽  
Rami Omari ◽  
Mohammed Serhan ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Band Gap Engineering ◽  
Nanotube Bundles

Structural stability and bonding nature of Li–Sn–carbon nanocomposites as Li-ion battery anodes: first principles approach

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 123-129 ◽  
Author(s):  
T. K. Bijoy ◽  
J. Karthikeyan ◽  
P. Murugan
Keyword(s):  
Carbon Nanotube ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Li Ion Battery ◽  
Carbon Nanocomposites ◽  
Graphene Nanocomposites ◽  
Li Ion

The atomic structural stability and electronic properties of LinSn4–carbon nanotube (CNT) and LinSn4–graphene nanocomposites were studied by first principles calculations.

STRUCTURAL AND ELECTRONIC PROPERTIES OF ONE DIMENSIONAL KxC60 CRYSTAL ENCAPSULATED IN CARBON NANOTUBE

2007 ◽  
Vol 21 (10) ◽  
pp. 1705-1714 ◽  
Author(s):  
WEI SONG ◽  
JING LU ◽  
ZHENGXIANG GAO ◽  
MING NI ◽  
LUNHUI GUAN ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Fermi Level ◽  
Electronic Properties ◽  
Density Of States ◽  
First Principles ◽  
First Principles Calculations ◽  
Single Walled Carbon Nanotube ◽  
One Dimensional ◽  
Single Walled Carbon ◽  
Structural And Electronic Properties

The structural and electronic properties of potential one dimensional (1D) superconductor — K x C 60 chain encapsulated inside a single-walled carbon nanotube is studied using first principles calculations. The stoichiometry of K to C 60 of the 1D K x C 60 crystal can reach 9, in contrast to a maximal stoichiometry of 6 found in the K doped bulk fullerides. The K 4s electrons are completely ionized, and fill chiefly the C 60-derived bands in a nonrigid way. The density of states at the Fermi level of the encapsulated 1D K x C 60 crystal is comparable to that in K doped bulk fullerides.

The mechanical and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds: First-principles calculations

2021 ◽  
Vol 606 ◽  
pp. 412825
Author(s):  
Wei-Hong Liu ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
Qi-Jun Liu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations

Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in monolayer 1T-TiS2

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83876-83879 ◽  
Author(s):  
Chengyong Xu ◽  
Paul A. Brown ◽  
Kevin L. Shuford
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Plane Strain ◽  
Material Properties ◽  
First Principles ◽  
Tensile Strain ◽  
First Principles Calculations ◽  
Direct Band Gap ◽  
Direct Band ◽  
Uniform Plane

We have investigated the effect of uniform plane strain on the electronic properties of monolayer 1T-TiS2using first-principles calculations. With the appropriate tensile strain, the material properties can be transformed from a semimetal to a direct band gap semiconductor.

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