Structural and electronic properties study on B-N co-doped (4,3) carbon nanotubes through first-principles calculations

2016 ◽  
Vol 490 ◽  
pp. 63-72 ◽  
Author(s):  
Xuechao Li ◽  
Jianhao Shi ◽  
Tong Zhao ◽  
Rundong Wan ◽  
Chongyan Leng ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Co Doped

Structural and electronic properties of V- and Co-doped single-walled ZnONT(8,0): Transition from semiconducting to metallic and half-metallic states

2015 ◽  
Vol 29 (07) ◽  
pp. 1550068
Author(s):  
R. Taghavi Mendi ◽  
M. Majidiyan Sarmazdeh ◽  
S. M. Elahi ◽  
M. R. Abolhassani ◽  
A. Boochani ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Spintronic Devices ◽  
Zno Nanotube ◽  
Structural And Electronic Properties ◽  
Direct Band ◽  
Structure Density ◽  
Co Doped

In this paper, some structural and electronic properties of V - and Co -doped single-walled ZnO nanotube (8,0), such as cohesive energy, geometric structure, density of states and band structure were investigated using first principles calculations. Our results showed that, first, the pure SWZnONT(8,0) can be stable and second, doped SWZnONTs(8,0) by V and Co atoms are more stable than pure SWZnONT(8,0) and TM impurities distort the structure of nanotubes around the TM impurities. The electronic results showed that pure SWZnONT(8,0) have a direct band gap about 1.443 eV and it is semiconductor. While with substituting V and Co instead of Zn in nanotube, a transition occurs from semiconducting to metallic and half-metallic states which these doped nanotubes as well as their magnetic properties are qualified for using in spintronic devices.

COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

2010 ◽  
Vol 24 (24) ◽  
pp. 4851-4859
Author(s):  
KAIHUA HE ◽  
GUANG ZHENG ◽  
GANG CHEN ◽  
QILI CHEN ◽  
MIAO WAN ◽  
...  
Keyword(s):  
High Pressure ◽  
Comparative Study ◽  
Charge Density ◽  
Band Gap ◽  
Electronic Properties ◽  
Cross Section ◽  
First Principles ◽  
First Principles Calculations ◽  
Zinc Blende ◽  
Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

Structural and electronic properties of Nb-Cr-Si based alloys: First-principles calculations

2019 ◽  
Vol 568 ◽  
pp. 1-5 ◽  
Author(s):  
Sheng-Hai Zhu ◽  
Han Qin ◽  
Wei Zeng ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

Magnetism in 3d transition metal doped SnO

2016 ◽  
Vol 4 (38) ◽  
pp. 8947-8952 ◽  
Author(s):  
A. Albar ◽  
U. Schwingenschlögl
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Structural And Electronic Properties ◽  
Metal Doped

Using first principles calculations, we investigate the structural and electronic properties of 3d transition metal doped SnO.

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