Recent advances of novel ultrathin two-dimensional silicon carbides from a theoretical perspective

Zhou, Liujiang; Dong, Huilong; Tretiak, Sergei

doi:10.1039/C9NR08755A

Title: Recent advances of novel ultrathin two-dimensional silicon carbides from a theoretical perspective

Abstract

Compared to graphene with semimetallic features, two-dimensional (2D) silicon carbide (Si–C) materials constitute another highly promising family for opto-electronic applications owing to their intrinsic electronic gaps.

Authors:

^[1];

^[2]; Tretiak, Sergei ^[3]

Institute of Fundamental and Frontier Sciences, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China
School of Chemistry and Materials Engineering, Changshu Institute of Technology, Changshu, P. R. China
Theoretical Physics and Chemistry of Materials, Los Alamos National Laboratory, Los Alamos, USA, Skolkovo Institute of Science and Technology

Publication Date:: 2020-02-20

Sponsoring Org.:: USDOE

OSTI Identifier:: 1598716

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Nanoscale

Additional Journal Information:: Journal Name: Nanoscale Journal Volume: 12 Journal Issue: 7; Journal ID: ISSN 2040-3364

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Zhou, Liujiang, Dong, Huilong, and Tretiak, Sergei. Recent advances of novel ultrathin two-dimensional silicon carbides from a theoretical perspective.  United Kingdom: N. p., 2020. 
Web.  doi:10.1039/C9NR08755A.

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                    Zhou, Liujiang, Dong, Huilong, & Tretiak, Sergei. Recent advances of novel ultrathin two-dimensional silicon carbides from a theoretical perspective.  United Kingdom.  https://doi.org/10.1039/C9NR08755A

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                    Zhou, Liujiang, Dong, Huilong, and Tretiak, Sergei. Thu .  
"Recent advances of novel ultrathin two-dimensional silicon carbides from a theoretical perspective".  United Kingdom.  https://doi.org/10.1039/C9NR08755A.

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@article{osti_1598716,

  title        = {Recent advances of novel ultrathin two-dimensional silicon carbides from a theoretical perspective},

  author       = {Zhou, Liujiang and Dong, Huilong and Tretiak, Sergei},

  abstractNote = {Compared to graphene with semimetallic features, two-dimensional (2D) silicon carbide (Si–C) materials constitute another highly promising family for opto-electronic applications owing to their intrinsic electronic gaps.},

  doi          = {10.1039/C9NR08755A},

  journal      = {Nanoscale},

  number       = 7,

  volume       = 12,

  place        = {United Kingdom},

  year         = {2020},

  month        = {2}

}

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This paper reports the successful synthesis of true two-dimensional silicon carbide using a top-down synthesis approach. Theoretical studies have predicted that 2D SiC has a stable planar structure and is a direct band gap semiconducting material. Experimentally, however, the growth of 2D SiC has challenged scientists for decades because bulk silicon carbide is not a van der Waals layered material. Adjacent atoms of SiC bond together via covalent sp3 hybridization, which is much stronger than van der Waals bonding in layered materials. Additionally, bulk SiC exists in more than 250 polytypes, further complicating the synthesis process, and making the selectionmore »« less
https://doi.org/10.3390/nano11071799

Full Text Available
Fully confined photonic band gap and guided modes in a two-dimensional photonic crystal slab

Conference Chow, K C ; Lin, S Y ; Johnson, S G ; ...

A new two-dimensional photonic crystal (2D PC) slab structure was created with a full three-dimensional light confinement. Guided modes with broad bandwidth and high transmission within the band gap are also observed. As an optical analog to electronic crystals, PC promises a revolution in the photonic world similar to the electronic revolution created by the electronic band gap engineering in semiconductor. 2D PC has an advantage of being easier to fabricate at optical wavelength ({lambda}) comparing with 3D PC. However, the light leakage in the vertical direction has been the main problem for using 2D PC in opto-electronic application. Inmore »« less
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Imaging Electrons in Two Dimensional Materials. Final report

Technical Report Kim, Philip ; Westervelt, Robert M. ; Bell, David C. ; ...

Two-dimensional (2D) materials have extraordinary characteristics that offer promising new approaches for science and technology. Electrons in graphene can move ballistically through a sheet, even though it is only a single atom thick. And transition metal dichalcogenide materials can be cleaved into 2D flakes of all types – metals, semiconductors, insulators, magnetic materials, and superconductors. To benefit from these discoveries, the science needs to be understood to transform 2D materials into useful new devices and systems. The evolution in time of atomic scale graphene structures has been studied in time with a transmission electron microscope (TEM), and ballistic transport ofmore »« less
https://doi.org/10.2172/1769415

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Title: Recent advances of novel ultrathin two-dimensional silicon carbides from a theoretical perspective

Abstract

Citation Formats

Substrate-induced bandgap opening in epitaxial graphene journal, September 2007

Inverse design of materials by multi-objective differential evolution journal, February 2015

CALYPSO: A method for crystal structure prediction journal, October 2012

Unprecedented Piezoresistance Coefficient in Strained Silicon Carbide journal, August 2019

Is Graphitic Silicon Carbide (Silagraphene) Stable? journal, September 2018

Phosphorene: Fabrication, Properties, and Applications journal, July 2015

Perfect spin and valley polarized quantum transport in twisted SiC nanoribbons journal, February 2017

Computational Dissection of 2D SiC 7 Monolayer: A Direct Band Gap Semiconductor and High Power Conversion Efficiency journal, May 2019

Computational insights and the observation of SiC nanograin assembly: towards 2D silicon carbide journal, June 2017

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Combining graphene with silicon carbide: synthesis and properties – a review journal, October 2016

First-principles study of electronic transport and optical properties of penta-graphene, penta-SiC 2 and penta-CN 2 journal, January 2016

SiC 2 Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens journal, February 2011

Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials journal, July 2018

Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries journal, January 2018

From graphene to silicon carbide: ultrathin silicon carbide flakes journal, January 2016

Computational design and property predictions for two-dimensional nanostructures journal, May 2018

Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis journal, June 2017

Electronic structure of graphene tubules based on C 60 journal, July 1992

Adsorption of hydrazine on XC3 (X = B, Al, N, Si, and Ge) nanosheets: A computational study journal, March 2019

Excitonic effects in the optical properties of a SiC sheet and nanotubes journal, August 2011

SiC 2 Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cells journal, October 2013

Siligraphene as a promising anode material for lithium-ion batteries predicted from first-principles calculations journal, July 2018

First-principles study of defects and adatoms in silicon carbide honeycomb structures journal, February 2010

Low-temperature solvothermal route to 2H–SiC nanoflakes journal, February 2006

Quasiparticle Energies and Band Gaps in Graphene Nanoribbons journal, November 2007

Crystal structure prediction via particle-swarm optimization journal, September 2010

Two-dimensional rectangular tantalum carbide halides TaCX (X = Cl, Br, I): novel large-gap quantum spin Hall insulators journal, September 2016

Generalized cluster description of multicomponent systems journal, November 1984

Electrochemical Properties and Applications of Nanocrystalline, Microcrystalline, and Epitaxial Cubic Silicon Carbide Films journal, May 2015

Ferromagnetic and Half-Metallic FeC 2 Monolayer Containing C 2 Dimers journal, September 2016

Two-dimensional topological insulators with binary honeycomb lattices: Si C 3 siligraphene and its analogs journal, May 2014

Graphane: A two-dimensional hydrocarbon journal, April 2007

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

Synthesis of Large-Area MoS2 Atomic Layers with Chemical Vapor Deposition journal, March 2012

Ab initio study of electronic and optical behavior of two-dimensional silicon carbide journal, January 2013

Two-dimensional siligraphenes as cathode catalysts for nonaqueous lithium-oxygen batteries journal, January 2018

Adsorption and catalytic decomposition of hydrazine on metal-free SiC3 siligraphene journal, March 2019

Large-Area Synthesis of High-Quality and Uniform Graphene Films on Copper Foils journal, May 2009

Quasi-Two-Dimensional SiC and SiC 2 : Interaction of Silicon and Carbon at Atomic Thin Lattice Plane journal, August 2015

USPEX—Evolutionary crystal structure prediction journal, December 2006

First-principles study of monolayer and bilayer honeycomb structures of group-IV elements and their binary compounds journal, January 2011

Penta-graphene: A new carbon allotrope journal, February 2015

Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC 2 by strain-engineering: electronic structure and chemical bonding analysis journal, January 2017

Origins of Dirac cone formation in AB3 and A3B (A, B = C, Si, and Ge) binary monolayers journal, September 2017

Exploring the Mechanism of Spontaneous and Lithium-Assisted Graphitic Phase Formation in SiC Nanocrystallites of a High Capacity Li-Ion Battery Anode journal, July 2017

Topochemical synthesis of 2D materials journal, January 2018

Origin of Dirac Cones in SiC Silagraphene: A Combined Density Functional and Tight-Binding Study journal, March 2015

Novel Excitonic Solar Cells in Phosphorene–TiO 2 Heterostructures with Extraordinary Charge Separation Efficiency journal, May 2016

SiC 7 siligraphene: a novel donor material with extraordinary sunlight absorption journal, January 2016

Exploring planar and nonplanar siligraphene: a first-principles study journal, January 2019

Opening the band gap of graphene through silicon doping for the improved performance of graphene/GaAs heterojunction solar cells journal, January 2016

σ–π-Band Inversion in a Novel Two-Dimensional Material journal, August 2015

Novel bonding patterns and optoelectronic properties of the two-dimensional Si x C y monolayers journal, January 2017

Electrical Characteristics of Molybdenum Disulfide Flakes Produced by Liquid Exfoliation journal, August 2011

Ab initio theory of gate induced gaps in graphene bilayers journal, April 2007

Negative Poisson's ratio and high-mobility transport anisotropy in SiC 6 siligraphene journal, January 2018

Semimetallic Si3C as a high capacity anode material for advanced lithium ion batteries journal, June 2019

Structure and stability of SiC nanotubes journal, March 2004

Structures of fluorinated graphene and their signatures journal, March 2011

Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method journal, October 2011

Tuning the electronic properties of single-walled SiC nanotubes by external electric field journal, July 2016

Improving the electrical conductivity of Siligraphene SiC7 by strain journal, January 2019

Formation of Silicon Carbide Nanotubes and Nanowires via Reaction of Silicon (from Disproportionation of Silicon Monoxide) with Carbon Nanotubes journal, December 2002

Versatile mechanical properties of novel g-SiC x monolayers from graphene to silicene: a first-principles study journal, May 2018

SiC Nanotubes: A Novel Material for Hydrogen Storage journal, August 2006

Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reduction reaction journal, December 2015

Identification of luminescent surface defect in SiC quantum dots journal, February 2015

Electronic and electrical properties of siligraphene (g-SiC3) in the presence of several strains journal, April 2019

Al 2 C Monolayer Sheet and Nanoribbons with Unique Direction-Dependent Acoustic-Phonon-Limited Carrier Mobility and Carrier Polarity journal, January 2016

Mechanical properties of various two-dimensional silicon carbide sheets: An atomistic study journal, October 2016

Interfacial engineering in graphene bandgap journal, January 2018

Prediction of the quantum spin Hall effect in monolayers of transition-metal carbides MC (M = Ti, Zr, Hf) journal, September 2016

Tuning the indirect–direct band gap transition of SiC, GeC and SnC monolayer in a graphene-like honeycomb structure by strain engineering: a quasiparticle GW study journal, January 2012

Origin of the energy bandgap in epitaxial graphene journal, April 2008

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility journal, March 2014

Electronic structure of super-honeycomb systems: A peculiar realization of semimetal/semiconductor classes and ferromagnetism journal, December 1993

Substrate-induced bandgap opening in epitaxial graphene
journal, September 2007

Inverse design of materials by multi-objective differential evolution
journal, February 2015

CALYPSO: A method for crystal structure prediction
journal, October 2012

Unprecedented Piezoresistance Coefficient in Strained Silicon Carbide
journal, August 2019

Is Graphitic Silicon Carbide (Silagraphene) Stable?
journal, September 2018

Phosphorene: Fabrication, Properties, and Applications
journal, July 2015

Perfect spin and valley polarized quantum transport in twisted SiC nanoribbons
journal, February 2017

Computational Dissection of 2D SiC ₇ Monolayer: A Direct Band Gap Semiconductor and High Power Conversion Efficiency
journal, May 2019

Computational insights and the observation of SiC nanograin assembly: towards 2D silicon carbide
journal, June 2017

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Combining graphene with silicon carbide: synthesis and properties – a review
journal, October 2016

First-principles study of electronic transport and optical properties of penta-graphene, penta-SiC ₂ and penta-CN ₂
journal, January 2016

SiC ₂ Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens
journal, February 2011

Metallized siligraphene nanosheets (SiC7) as high capacity hydrogen storage materials
journal, July 2018

Stabilization of planar tetra-coordinate silicon in a 2D-layered extended system and design of a high-capacity anode material for Li-ion batteries
journal, January 2018

From graphene to silicon carbide: ultrathin silicon carbide flakes
journal, January 2016

Computational design and property predictions for two-dimensional nanostructures
journal, May 2018

Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis
journal, June 2017

Electronic structure of graphene tubules based on $C_{60}$
journal, July 1992

Adsorption of hydrazine on XC3 (X = B, Al, N, Si, and Ge) nanosheets: A computational study
journal, March 2019

Excitonic effects in the optical properties of a SiC sheet and nanotubes
journal, August 2011

SiC ₂ Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cells
journal, October 2013

Siligraphene as a promising anode material for lithium-ion batteries predicted from first-principles calculations
journal, July 2018

First-principles study of defects and adatoms in silicon carbide honeycomb structures
journal, February 2010

Low-temperature solvothermal route to 2H–SiC nanoflakes
journal, February 2006

Quasiparticle Energies and Band Gaps in Graphene Nanoribbons
journal, November 2007

Crystal structure prediction via particle-swarm optimization
journal, September 2010

Two-dimensional rectangular tantalum carbide halides TaCX (X = Cl, Br, I): novel large-gap quantum spin Hall insulators
journal, September 2016

Generalized cluster description of multicomponent systems
journal, November 1984

Electrochemical Properties and Applications of Nanocrystalline, Microcrystalline, and Epitaxial Cubic Silicon Carbide Films
journal, May 2015

Ferromagnetic and Half-Metallic FeC ₂ Monolayer Containing C ₂ Dimers
journal, September 2016

Two-dimensional topological insulators with binary honeycomb lattices: $Si C_{3}$ siligraphene and its analogs
journal, May 2014

Graphane: A two-dimensional hydrocarbon
journal, April 2007

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Synthesis of Large-Area MoS₂ Atomic Layers with Chemical Vapor Deposition
journal, March 2012

Ab initio study of electronic and optical behavior of two-dimensional silicon carbide
journal, January 2013

Two-dimensional siligraphenes as cathode catalysts for nonaqueous lithium-oxygen batteries
journal, January 2018

Adsorption and catalytic decomposition of hydrazine on metal-free SiC3 siligraphene
journal, March 2019

Large-Area Synthesis of High-Quality and Uniform Graphene Films on Copper Foils
journal, May 2009

Quasi-Two-Dimensional SiC and SiC ₂ : Interaction of Silicon and Carbon at Atomic Thin Lattice Plane
journal, August 2015

USPEX—Evolutionary crystal structure prediction
journal, December 2006

First-principles study of monolayer and bilayer honeycomb structures of group-IV elements and their binary compounds
journal, January 2011

Penta-graphene: A new carbon allotrope
journal, February 2015

Anisotropic ultrahigh hole mobility in two-dimensional penta-SiC ₂ by strain-engineering: electronic structure and chemical bonding analysis
journal, January 2017

Origins of Dirac cone formation in AB3 and A3B (A, B = C, Si, and Ge) binary monolayers
journal, September 2017

Exploring the Mechanism of Spontaneous and Lithium-Assisted Graphitic Phase Formation in SiC Nanocrystallites of a High Capacity Li-Ion Battery Anode
journal, July 2017

Topochemical synthesis of 2D materials
journal, January 2018

Origin of Dirac Cones in SiC Silagraphene: A Combined Density Functional and Tight-Binding Study
journal, March 2015

Novel Excitonic Solar Cells in Phosphorene–TiO ₂ Heterostructures with Extraordinary Charge Separation Efficiency
journal, May 2016

SiC ₇ siligraphene: a novel donor material with extraordinary sunlight absorption
journal, January 2016

Exploring planar and nonplanar siligraphene: a first-principles study
journal, January 2019

Opening the band gap of graphene through silicon doping for the improved performance of graphene/GaAs heterojunction solar cells
journal, January 2016

σ–π-Band Inversion in a Novel Two-Dimensional Material
journal, August 2015

Novel bonding patterns and optoelectronic properties of the two-dimensional Si _x C _y monolayers
journal, January 2017

Electrical Characteristics of Molybdenum Disulfide Flakes Produced by Liquid Exfoliation
journal, August 2011

Ab initio theory of gate induced gaps in graphene bilayers
journal, April 2007

Negative Poisson's ratio and high-mobility transport anisotropy in SiC ₆ siligraphene
journal, January 2018

Semimetallic Si3C as a high capacity anode material for advanced lithium ion batteries
journal, June 2019

Structure and stability of SiC nanotubes
journal, March 2004

Structures of fluorinated graphene and their signatures
journal, March 2011

Predicting Two-Dimensional Boron–Carbon Compounds by the Global Optimization Method
journal, October 2011

Tuning the electronic properties of single-walled SiC nanotubes by external electric field
journal, July 2016

Improving the electrical conductivity of Siligraphene SiC7 by strain
journal, January 2019

Formation of Silicon Carbide Nanotubes and Nanowires via Reaction of Silicon (from Disproportionation of Silicon Monoxide) with Carbon Nanotubes
journal, December 2002

Versatile mechanical properties of novel g-SiC _x monolayers from graphene to silicene: a first-principles study
journal, May 2018

SiC Nanotubes: A Novel Material for Hydrogen Storage
journal, August 2006

Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reduction reaction
journal, December 2015

Identification of luminescent surface defect in SiC quantum dots
journal, February 2015

Electronic and electrical properties of siligraphene (g-SiC3) in the presence of several strains
journal, April 2019

Al ₂ C Monolayer Sheet and Nanoribbons with Unique Direction-Dependent Acoustic-Phonon-Limited Carrier Mobility and Carrier Polarity
journal, January 2016

Mechanical properties of various two-dimensional silicon carbide sheets: An atomistic study
journal, October 2016

Interfacial engineering in graphene bandgap
journal, January 2018

Prediction of the quantum spin Hall effect in monolayers of transition-metal carbides MC (M = Ti, Zr, Hf)
journal, September 2016

Tuning the indirect–direct band gap transition of SiC, GeC and SnC monolayer in a graphene-like honeycomb structure by strain engineering: a quasiparticle GW study
journal, January 2012

Origin of the energy bandgap in epitaxial graphene
journal, April 2008

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
journal, March 2014

Electronic structure of super-honeycomb systems: A peculiar realization of semimetal/semiconductor classes and ferromagnetism
journal, December 1993

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

The synthesis of nanostructured SiC from waste plastics and silicon powder
journal, August 2009

SiC2 siligraphene as a promising anchoring material for lithium-sulfur batteries: a computational study
journal, May 2018