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

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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First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽

10.3390/nano8110876 ◽

2018 ◽

Vol 8 (11) ◽

pp. 876 ◽

Cited By ~ 1

Author(s):

Qi Qian ◽

Lei Peng ◽

Yu Cui ◽

Liping Sun ◽

Jinyan Du ◽

...

Keyword(s):

Optical Properties ◽

Solar Cells ◽

Band Gap ◽

Electronic Properties ◽

First Principles ◽

Future Application ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Direct Bandgap ◽

The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

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Structure and electronic properties of C2N/graphene predicted by first-principles calculations

RSC Advances ◽

10.1039/c5ra26873g ◽

2016 ◽

Vol 6 (34) ◽

pp. 28484-28488 ◽

Cited By ~ 25

Author(s):

Dandan Wang ◽

DongXue Han ◽

Lei Liu ◽

Li Niu

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Water Splitting ◽

First Principles ◽

First Principles Calculations ◽

Gap Opening

Graphene band gap opening is achieved when integrated with C2N. C2N/graphene heterostructures are promising materials for FETs and water splitting.

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

International Journal of Modern Physics B ◽

10.1142/s0217979210056876 ◽

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.

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Controlling of the electronic properties of WS2 and graphene oxide heterostructures from first-principles calculations

Journal of Materials Chemistry C ◽

10.1039/c6tc04487e ◽

2017 ◽

Vol 5 (1) ◽

pp. 201-207 ◽

Cited By ~ 9

Author(s):

Mingye Yang ◽

Lu Wang ◽

Tingjun Hou ◽

Youyong Li

Keyword(s):

Graphene Oxide ◽

Work Function ◽

Band Gap ◽

Electronic Properties ◽

Structural Stability ◽

First Principles ◽

First Principles Calculations ◽

Oxide Heterostructures

We investigated the structural stability and electronic properties of WS2 and graphene oxide (GO) heterostructures via first-principles calculations. It is found that the band gap and the work function of the WS2/GO heterostructures can be efficiently tuned by changing the oxygen functionals and its concentrations.

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Nano Electro Mechanics of Semiconducting Carbon Nanotube

Journal of Applied Mechanics ◽

10.1115/1.1469003 ◽

2002 ◽

Vol 69 (4) ◽

pp. 451-453 ◽

Cited By ~ 16

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.

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Contrastive band gap engineering of strained graphyne nanoribbons with armchair and zigzag edges

RSC Advances ◽

10.1039/c5ra10372j ◽

2015 ◽

Vol 5 (73) ◽

pp. 59344-59348 ◽

Cited By ~ 5

Author(s):

Xin Cong ◽

Yiming Liao ◽

Qiji Peng ◽

Yidan Yang ◽

Chuan Cheng ◽

...

Keyword(s):

Band Gap ◽

First Principles ◽

First Principles Calculations ◽

Band Structures ◽

Band Gap Engineering

By using first-principles calculations, the band structures of graphyne nanoribbons with armchair (a-GNRs) and zigzag (z-GNRs) edges under various strains are investigated.

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Carbon phosphide nanosheets and nanoribbons: insights on modulating their electronic properties by first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03615c ◽

2020 ◽

Vol 22 (39) ◽

pp. 22520-22528

Author(s):

Tong Chen ◽

Huili Li ◽

Yuyuan Zhu ◽

Desheng Liu ◽

Guanghui Zhou ◽

...

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Electronic Transport ◽

First Principles ◽

Axial Strain ◽

Band Gaps ◽

First Principle ◽

First Principles Calculations ◽

Tunable Band Gap

We investigate the tunable band-gap semiconductor characteristics and electronic transport behaviors of 2D and quasi-1D CP derivatives by using first-principle methods. With bi-axial strain, the band gaps display an incremental trend from compression to stretching.

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