scholarly journals Liquid-Phase Exfoliation of Poly(Dicarbon Monofluoride) (C2F)n

2020 ◽  
Author(s):  
Xianjue Chen ◽  
Marc Dubois ◽  
Silvana Radescu Cioranescu ◽  
Aditya Rawal ◽  
Chuan Zhao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Layer ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Spectroscopic Analyses ◽  
The Density Functional Theory ◽  
New Form ◽  
Liquid Phase Exfoliation

Fluorinated single-layer diamond (“F-diamond”) is a new form of two-dimensional carbon allotrope. Herein, poly(dicarbon monofluoride) (C<sub>2</sub>F)<sub>n</sub> that is essentially made of stacked layers of “F-diamane” has been synthesized and exfoliated in a variety of solvents to yield well-dispersed ultrathin sheets. Microscopic and spectroscopic analyses revealed that the exfoliated sheets retained the “F-diamane”-like structure. The experimental results are supported by the density functional theory (DFT) calculations.

scholarly journals Liquid-Phase Exfoliation of Poly(Dicarbon Monofluoride) (C2F)n

2020 ◽  
Author(s):  
Xianjue Chen ◽  
Marc Dubois ◽  
Silvana Radescu Cioranescu ◽  
Aditya Rawal ◽  
Chuan Zhao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Layer ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Spectroscopic Analyses ◽  
The Density Functional Theory ◽  
New Form ◽  
Liquid Phase Exfoliation

Fluorinated single-layer diamond (“F-diamond”) is a new form of two-dimensional carbon allotrope. Herein, poly(dicarbon monofluoride) (C<sub>2</sub>F)<sub>n</sub> that is essentially made of stacked layers of “F-diamane” has been synthesized and exfoliated in a variety of solvents to yield well-dispersed ultrathin sheets. Microscopic and spectroscopic analyses revealed that the exfoliated sheets retained the “F-diamane”-like structure. The experimental results are supported by the density functional theory (DFT) calculations.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Strain and electric field tunable electronic structure of buckled bismuthene

RSC Advances ◽  
2017 ◽  
Vol 7 (63) ◽  
pp. 39546-39555 ◽  
Author(s):  
Ming-Yang Liu ◽  
Yang Huang ◽  
Qing-Yuan Chen ◽  
Ze-Yu Li ◽  
Chao Cao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electric Field ◽  
First Principles ◽  
Density Functional ◽  
Single Layer ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory

Based on first-principles density functional theory calculations, we systemically study the properties of two-dimensional buckled single-layer bismuth (b-bismuthene).

A computational study of bulk porous two-dimensional polymers related to graphyne

2016 ◽  
Vol 18 (31) ◽  
pp. 21305-21314 ◽  
Author(s):  
A. Sánchez-González ◽  
J. A. Dobado ◽  
M. Torneiro
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Periodic Boundary ◽  
Computational Study ◽  
Periodic Boundary Conditions ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Triple Bonds ◽  
2D Polymers

We use density functional theory methods with periodic boundary conditions to investigate the stacking arrangements of the bulk 2D polymers multilayer porous graphyne, the analog in which the triple bonds are substituted by double bonds and the related carbon allotrope multilayer graphyne.

scholarly journals BxCyNz hybrid graphenylene: stability and electronic properties

RSC Advances ◽  
2018 ◽  
Vol 8 (44) ◽  
pp. 24847-24856 ◽  
Author(s):  
A. Freitas ◽  
L. D. Machado ◽  
C. G. Bezerra ◽  
R. M. Tromer ◽  
L. F. C. Pereira ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Carbon And Nitrogen ◽  
The Stability ◽  
Boron Carbon

We combine density functional theory and molecular dynamics to investigate the stability and electronic properties of 20 structures composed of boron, carbon, and nitrogen arranged in the pattern of the two-dimensional carbon allotrope graphenylene.

Density functional theory of two-dimensional electron–hole complexes

2019 ◽  
Vol 33 (12) ◽  
pp. 1950152
Author(s):  
Alexander A. Vasilchenko
Keyword(s):  
Magnetic Field ◽  
Density Functional Theory ◽  
Density Functional ◽  
Two Dimensional ◽  
Dimensional Electron ◽  
Electron Hole ◽  
Functional Theory ◽  
Exchange Correlation ◽  
The Density Functional Theory ◽  
Number Of Particles

The energy of the two-dimensional electron–hole complex has been calculated in the framework of the density functional theory. We show that the energy of a direct two-dimensional exciton, without taking into consideration the exchange–correlation interaction, is very different from the exact value. We find that the number of particles in the indirect electron–hole complexes decreases with increasing interlayer distance in a strong magnetic field.

Modulation of the electronic band structure of silicene by polar two-dimensional substrates

2020 ◽  
Vol 22 (37) ◽  
pp. 21412-21420 ◽  
Author(s):  
KaiJuan Pang ◽  
YaDong Wei ◽  
Xiaodong Xu ◽  
WeiQi Li ◽  
JianQun Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic Band Structure ◽  
Two Dimensional ◽  
Electronic Band ◽  
Functional Theory ◽  
Electron Band ◽  
Group Iii ◽  
The Density Functional Theory ◽  
Dirac Electron

Using the density functional theory (DFT) calculations, we find that group-III chalcogenide monolayers can serve as a suitable substrate for silicene, and the Dirac electron band properties of silicene are also fully preserved.

Tuning the photocatalytic water-splitting capability of two-dimensional α-In2Se3 by strain-driven band gap engineering

2020 ◽  
Vol 22 (6) ◽  
pp. 3520-3526 ◽  
Author(s):  
Erik F. Procopio ◽  
Renan N. Pedrosa ◽  
Fábio A. L. de Souza ◽  
Wendel S. Paz ◽  
Wanderlã L. Scopel
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Band Gap ◽  
Electronic Properties ◽  
Water Splitting ◽  
Density Functional ◽  
Single Layer ◽  
Two Dimensional ◽  
Functional Theory ◽  
Band Gap Engineering

In this work, we have investigated the effects of in-plane mechanical strains on the electronic properties of single-layer α-In2Se3 by means of density functional theory (DFT) calculations.

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