Structure and electronic properties of C2N/graphene predicted by 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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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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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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Graphene Adsorbed on Corundum Surface: Clean Interface and Band Gap Opening

MRS Proceedings ◽

10.1557/opl.2012.467 ◽

2012 ◽

Vol 1407 ◽

Author(s):

Bing Huang ◽

Qiang Xu ◽

Su-Huai Wei

Keyword(s):

Band Gap ◽

First Principles ◽

Gate Dielectric ◽

Dielectric Material ◽

First Principles Calculations ◽

Structural And Electronic Properties ◽

Gap Opening ◽

Clean Interface ◽

Injection Barrier ◽

Gate Dielectric Material

ABSTRACTUsing advanced first-principles calculations, we have studied the structural and electronic properties of graphene/α-Al2O3 interfaces and show that α -Al2O3 is an ideal gate dielectric material for graphene transistors. Clean interface exists between graphene and Al-terminated (or hydroxylated) Al2O3 and the valence band offsets for these systems are large enough to create injection barrier. Remarkably, a band gap of ~180 meV can be induced in graphene layer adsorbed on Al-terminated surface, which is significantly larger than graphene on other popular substrates.

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

Materials Express ◽

10.1166/mex.2017.1402 ◽

2017 ◽

Vol 7 (6) ◽

pp. 516-522 ◽

Cited By ~ 12

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

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First principles study of defects in solid electrolyte lithium thiophosphate Li7P3S11

MRS Proceedings ◽

10.1557/opl.2011.1423 ◽

2011 ◽

Vol 1331 ◽

Author(s):

Ka Xiong ◽

Weichao Wang ◽

Roberto Longo Pazos ◽

Kyeongjae Cho

Keyword(s):

Electronic Structure ◽

Solid Electrolyte ◽

Band Gap ◽

Electronic Properties ◽

First Principles ◽

Wide Band ◽

Ion Conductivity ◽

First Principles Calculations ◽

Wide Band Gap ◽

Formation Energies

ABSTRACTWe investigate the electronic structure of interstitial Li and Li vacancy in Li7P3S11 by first principles calculations. We find that Li7P3S11 is a good insulator with a wide band gap of 3.5 eV. We find that the Li vacancy and interstitial Li+ ion do not introduce states in the band gap hence they do not deteriorate the electronic properties of Li7P3S11. The calculated formation energies of Li vacancies are much larger than those of Li interstitials, indicating that the ion conductivity may arise from the migration of interstitial Li.

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Effects of n-Type Dopants on Electronic Properties in 4H-SiC

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.645-646.325 ◽

2015 ◽

Vol 645-646 ◽

pp. 325-329

Author(s):

Jin Long Tang ◽

Jun Nan Zhong ◽

Cai Wen

Keyword(s):

Band Structure ◽

Fermi Level ◽

Band Gap ◽

Electronic Properties ◽

Density Of States ◽

First Principles ◽

Electronic Structures ◽

Doping Concentration ◽

Impurity Level ◽

First Principles Calculations

Based on first-principles calculations, we have investigated atomic and electronic structures of 4H-SiC crystal doped by N, P and As elements as n-type dopants. We have obtained the bond lengths of the optimization system, as well as the impurity levels, the band structure and the density of states. The results show that the higher impurity level above the Fermi level is observed when 4H-SiC doped by N with concentration as 6.25% in these dopants, and the band gap of 4H-SiC decreases while the doping concentration or the atomic number of dopant increases.

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A first-principle study on the electronic properties of substitutionally Cu (I, II)-doped LiNbO3

Journal of Advanced Dielectrics ◽

10.1142/s2010135x18200023 ◽

2018 ◽

Vol 08 (01) ◽

pp. 1820002 ◽

Cited By ~ 2

Author(s):

Xiaobin Liu ◽

Wenxiu Que ◽

Yucheng He ◽

Huanfu Zhou

Keyword(s):

Band Structure ◽

Band Gap ◽

Electronic Properties ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Density Of State ◽

Functional Theory ◽

The Density Functional Theory ◽

Small Band

The electronic properties of Cu-doped lithium niobate (LiNbO3) systems are investigated by first-principles calculations. In this work, we focus on substitutionally Cu[Formula: see text]Li-doped LiNbO3 system with cuprous and cupric doping, which corresponds to the Li[Formula: see text]Cu[Formula: see text]NbO3 and Li[Formula: see text]Cu[Formula: see text]NbO3 [abbreviated as (Li, Cu I)NbO3 and (Li, Cu II)NbO3]. The density functional theory (DFT) calculations show that the electronic property of LiNbO3 is completely different from (Li, Cu I)NbO3 and (Li, Cu II)NbO3. The calculated band structure and density of state (DOS) of (Li, Cu I)NbO3 show a small band gap of 1.34[Formula: see text]eV and the top of valance band (VB) is completely composed of a doping energy level originating from Cu 3d filled orbital. However, the calculated band structure and DOS of (Li, Cu II)NbO3 show a relatively large band gap of 2.22[Formula: see text]eV and the top of VB is mainly composed of Cu 3d unfilled orbital and O 2p orbital.

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