Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon

da Silva, C. A.  B.; Côrrea, S. M.; dos Santos, J. C.  da S.; Nisioka, K. R.; Moura-Moreira, M.; Wang, Y. -P.; Del Nero, J.; Cheng, H. -P.

doi:10.1063/1.5029845

Title: Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon

Abstract

Here, we explore the electronic transport properties of a graphene allotrope composed of 5–6-7 carbon aromatic rings called phagraphene and compare with the results of the transition-voltage spectroscopy (TVS) and propose the behavior at low voltage characteristic of a topological insulator. Phagraphene properties were compared to those of graphene in a zigzag nanoribbon configuration, zigzag graphene vs zigzag phagraphene nanoribbon (zzGNR and zzPGNR). The molecular geometry and the electronic properties were calculated by density functional theory (DFT) without spin, and the electronic transport and TVS were obtained by means of DFT combined with non-equilibrium Green´s function when we couple the optimized geometry of zzGNR and zzPGNR to the leads (left and right), forming the molecular junction that will be subjected to the action of an external bias voltage (V_e) to generate the molecular device. The findings exhibit (i) a metal-insulator transition when V_e is increased until V_e = 1.4 V which corresponds to the nonlinear region (resonance), showing the field effect transistor behaviour for zzGNR junctions; and (ii) two nonlinear regions (two negative differential resistances), showing a resonant tunnel diode behaviour with two operation windows (V_e = 0.5 V and V_e = 1.7 V) for the zzPGNR junction. In addition,more »« less

Authors:

^[1]; Côrrea, S. M. ^[1]; dos Santos, J. C. da S. ^[1]; Nisioka, K. R. ^[1]; Moura-Moreira, M. ^[1];

^[2]; Del Nero, J. ^[1];

^[2]

Federal Univ. of Pará (Brazil)
Univ. of Florida, Gainesville, FL (United States)

Publication Date:: Tue Aug 28 00:00:00 EDT 2018

Research Org.:: Univ. of Florida, Gainesville, FL (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1540206

Grant/Contract Number:: FG02-02ER45995

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 124; Journal Issue: 8; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    da Silva, C. A.  B., Côrrea, S. M., dos Santos, J. C.  da S., Nisioka, K. R., Moura-Moreira, M., Wang, Y. -P., Del Nero, J., and Cheng, H. -P. Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5029845.

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                    da Silva, C. A.  B., Côrrea, S. M., dos Santos, J. C.  da S., Nisioka, K. R., Moura-Moreira, M., Wang, Y. -P., Del Nero, J., & Cheng, H. -P. Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon.  United States.  https://doi.org/10.1063/1.5029845

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                    da Silva, C. A.  B., Côrrea, S. M., dos Santos, J. C.  da S., Nisioka, K. R., Moura-Moreira, M., Wang, Y. -P., Del Nero, J., and Cheng, H. -P. Tue .  
"Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon".  United States.  https://doi.org/10.1063/1.5029845.  https://www.osti.gov/servlets/purl/1540206.

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@article{osti_1540206,

  title        = {Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon},

  author       = {da Silva, C. A.  B. and Côrrea, S. M. and dos Santos, J. C.  da S. and Nisioka, K. R. and Moura-Moreira, M. and Wang, Y. -P. and Del Nero, J. and Cheng, H. -P.},

  abstractNote = {Here, we explore the electronic transport properties of a graphene allotrope composed of 5–6-7 carbon aromatic rings called phagraphene and compare with the results of the transition-voltage spectroscopy (TVS) and propose the behavior at low voltage characteristic of a topological insulator. Phagraphene properties were compared to those of graphene in a zigzag nanoribbon configuration, zigzag graphene vs zigzag phagraphene nanoribbon (zzGNR and zzPGNR). The molecular geometry and the electronic properties were calculated by density functional theory (DFT) without spin, and the electronic transport and TVS were obtained by means of DFT combined with non-equilibrium Green´s function when we couple the optimized geometry of zzGNR and zzPGNR to the leads (left and right), forming the molecular junction that will be subjected to the action of an external bias voltage (Ve) to generate the molecular device. The findings exhibit (i) a metal-insulator transition when Ve is increased until Ve = 1.4 V which corresponds to the nonlinear region (resonance), showing the field effect transistor behaviour for zzGNR junctions; and (ii) two nonlinear regions (two negative differential resistances), showing a resonant tunnel diode behaviour with two operation windows (Ve = 0.5 V and Ve = 1.7 V) for the zzPGNR junction. In addition, the zzPGNR junction exhibits topological insulator characteristics upon introducing topological defects such as pentagons and heptagons in the hexagonal lattice of graphene, and when Ve = 1.7 V, there occurs a topological insulator-metal transition that can be seen in the behaviour of the density of states, transmittance, and frontier molecular orbitals with Ve.},

  doi          = {10.1063/1.5029845},

  journal      = {Journal of Applied Physics},

  number       = 8,

  volume       = 124,

  place        = {United States},

  year         = {Tue Aug 28 00:00:00 EDT 2018},

  month        = {Tue Aug 28 00:00:00 EDT 2018}

}

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Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
text, January 2006

Frederiksen, Thomas; Paulsson, Magnus; Brandbyge, Mads
arXiv
DOI: 10.48550/arxiv.cond-mat/0611562

Works referencing / citing this record:

Synergy of physical properties of low-dimensional carbon-based systems for nanoscale device design
journal, January 2019

Poklonski, N. A.; Vyrko, S. A.; Siahlo, A. I.
Materials Research Express, Vol. 6, Issue 4
DOI: 10.1088/2053-1591/aafb1c

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Title: Topological insulator-metal transition and molecular electronics device based on zigzag phagraphene nanoribbon

Abstract

Citation Formats

Extended Hückel theory for band structure, chemistry, and transport. I. Carbon nanotubes journal, August 2006

New Metallic Allotropes of Planar and Tubular Carbon journal, February 2000

Electron Transport in Molecular Wire Junctions journal, May 2003

Single-molecular diodes based on opioid derivatives journal, November 2015

Quantum blockade and loop currents in graphene with topological defects journal, October 2008

Structure‐property predictions for new planar forms of carbon: Layered phases containing s p 2 and s p atoms journal, December 1987

Theoretical calculations of electron transport in molecular junctions: Inflection behavior in Fowler-Nordheim plot and its origin journal, June 2010

The influence of silicon atom doping phagraphene nanoribbons on the electronic and magnetic properties journal, June 2017

The existence/absence of Dirac cones in graphynes journal, February 2013

Predicting experimentally stable allotropes: Instability of penta-graphene journal, December 2015

Electronic transport in biphenyl single-molecule junctions with carbon nanotubes electrodes: The role of molecular conformation and chirality journal, August 2010

Preface journal, June 1998

Electronic structure, carrier mobility and device properties for mixed-edge phagraphene nanoribbon by hetero-atom doping journal, December 2017

Conductance spectra of molecular wires journal, August 1998

Two-dimensional carbon topological insulators superior to graphene journal, December 2013

Effect of edge-hydrogen passivation and nanometer size on the electronic properties of phagraphene ribbons journal, May 2016

Probing molecular chirality via electronic transport journal, March 2010

Organic Nano-Devices Composed by Carbon NanoTube/Oligophenylenes/Carbon NanoTube Junctions: Transition-Voltage Spectroscopy, Applications and Chirality versus Geometry journal, September 2016

Use of Millikan–Lauritsen plots, rather than Fowler–Nordheim plots, to analyze field emission current-voltage data journal, June 2009

TranSIESTA: A Spice for Molecular Electronics journal, December 2003

Molecular Electronics Devices: A Short Review journal, March 2010

First-principles based matrix Green's function approach to molecular electronic devices: general formalism journal, August 2002

Unimolecular Electrical Rectifiers journal, September 2003

Peculiar Localized State at Zigzag Graphite Edge journal, July 1996

Unimolecular Electrical Rectification in Hexadecylquinolinium Tricyanoquinodimethanide journal, October 1997

Molecular rectifiers journal, November 1974

Electronic transport, transition-voltage spectroscopy, and the Fano effect in single molecule junctions composed of a biphenyl molecule attached to metallic and semiconducting carbon nanotube electrodes journal, January 2014

The electronic properties of graphene journal, January 2009

High-precision sampling for Brillouin-zone integration in metals journal, August 1989

Electronic band structure and magnetic states of zigzag graphene nanoribbons: quantum chemical calculations journal, January 2012

Ultrathin Epitaxial Graphite: 2D Electron Gas Properties and a Route toward Graphene-based Nanoelectronics journal, December 2004

Charge transport in disordered graphene-based low dimensional materials journal, November 2008

Energy Band-Gap Engineering of Graphene Nanoribbons journal, May 2007

Electrical Signature of Graphene and Dendrimer Nanoantennas journal, September 2014

Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones journal, August 2015

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Two-dimensional gas of massless Dirac fermions in graphene journal, November 2005

Experimental observation of the quantum Hall effect and Berry's phase in graphene journal, November 2005

Armchair Graphene Nanoribbon Resonant Tunneling Diodes Using Antidote and BN Doping journal, September 2016

Graphene allotropes: Graphene allotropes journal, January 2011

Interpretation of Transition Voltage Spectroscopy journal, November 2009

Magneto-electronic properties and carrier mobility in phagraphene nanoribbons: A theoretical prediction journal, November 2017

Four-Terminal Phase-Coherent Conductance journal, October 1986

Optimized geometries and electronic structures of graphyne and its family journal, October 1998

Band Gap Tuning of Armchair Graphene Nanoribbons by Using Antidotes journal, September 2016

Electrical Transport in Nanoscale Systems book, January 2008

The Band Theory of Graphite journal, May 1947

Modeling of lightly doped drain and source graphene nanoribbon field effect transistors journal, August 2013

The Quest for Unimolecular Rectification from Oxford to Waltham to Exeter to Tuscaloosa journal, November 2001

Tailoring graphite layers by scanning tunneling microscopy journal, January 2004

Electric Field Effect in Atomically Thin Carbon Films journal, October 2004

Intercalation compounds of graphite journal, January 2002

Localized Magnetic States in Metals journal, October 1961

The SIESTA method for ab initio order- N materials simulation journal, March 2002

Inelastic transport theory from first principles: Methodology and application to nanoscale devices journal, May 2007

Conductance of a Molecular Junction journal, October 1997

Investigation of Electronic Transport in Organic Electroluminescent Device Composed by Alq 3 Molecules journal, April 2014

Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT journal, April 2015

Two-dimensional atomic crystals journal, July 2005

Electronic and magnetic structure of graphene nanoribbons journal, February 2010

Bias-driven local density of states alterations and transport in ballistic molecular devices journal, April 2008

Competition for Graphene: Graphynes with Direction-Dependent Dirac Cones journal, February 2012

Possible nonplanar structure of phagraphene and its thermal stability journal, February 2016

Electronic Confinement and Coherence in Patterned Epitaxial Graphene journal, May 2006

Negative Poisson’s ratio in a nonplanar phagraphene journal, June 2017

Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic Conduction journal, July 1957

Molecular Electronic Junction Composed by C<SUB>60</SUB> as Spacer and Four Terminals Formed by Acceptors Group: Transition-Voltage Spectroscopy journal, March 2014

Electronic transport in oligo- para -phenylene junctions attached to carbon nanotube electrodes: Transition-voltage spectroscopy and chirality journal, June 2011

Semiempirical model for nanoscale device simulations journal, August 2010

Molecular Electronics book, January 2010

Graphene-based spin logic gates journal, February 2011

Electronic structure of copper phthalocyanine: A comparative density functional theory study journal, April 2008

Unimolecular Electrical Rectifiers journal, December 2003

An Information Theory-Inspired Strategy for Design of Re-programmable Encrypted Graphene-based Coding Metasurfaces at Terahertz Frequencies journal, April 2018

Bulk-edge correspondence of classical diffusion phenomena journal, January 2021

Spatial variation of currents and fields due to localized scatterers in metallic conduction journal, May 1988

Intercalation compounds of graphite journal, April 1981

Extended Hückel theory for band structure, chemistry, and transport. I. Carbon nanotubes
journal, August 2006

New Metallic Allotropes of Planar and Tubular Carbon
journal, February 2000

Electron Transport in Molecular Wire Junctions
journal, May 2003

Single-molecular diodes based on opioid derivatives
journal, November 2015

Quantum blockade and loop currents in graphene with topological defects
journal, October 2008

Structure‐property predictions for new planar forms of carbon: Layered phases containing s p ² and s p atoms
journal, December 1987

Theoretical calculations of electron transport in molecular junctions: Inflection behavior in Fowler-Nordheim plot and its origin
journal, June 2010

The influence of silicon atom doping phagraphene nanoribbons on the electronic and magnetic properties
journal, June 2017

The existence/absence of Dirac cones in graphynes
journal, February 2013

Predicting experimentally stable allotropes: Instability of penta-graphene
journal, December 2015

Electronic transport in biphenyl single-molecule junctions with carbon nanotubes electrodes: The role of molecular conformation and chirality
journal, August 2010

Preface
journal, June 1998

Electronic structure, carrier mobility and device properties for mixed-edge phagraphene nanoribbon by hetero-atom doping
journal, December 2017

Conductance spectra of molecular wires
journal, August 1998

Two-dimensional carbon topological insulators superior to graphene
journal, December 2013

Effect of edge-hydrogen passivation and nanometer size on the electronic properties of phagraphene ribbons
journal, May 2016

Probing molecular chirality via electronic transport
journal, March 2010

Organic Nano-Devices Composed by Carbon NanoTube/Oligophenylenes/Carbon NanoTube Junctions: Transition-Voltage Spectroscopy, Applications and Chirality versus Geometry
journal, September 2016

Use of Millikan–Lauritsen plots, rather than Fowler–Nordheim plots, to analyze field emission current-voltage data
journal, June 2009

TranSIESTA: A Spice for Molecular Electronics
journal, December 2003

Molecular Electronics Devices: A Short Review
journal, March 2010

First-principles based matrix Green's function approach to molecular electronic devices: general formalism
journal, August 2002

Unimolecular Electrical Rectifiers
journal, September 2003

Peculiar Localized State at Zigzag Graphite Edge
journal, July 1996

Unimolecular Electrical Rectification in Hexadecylquinolinium Tricyanoquinodimethanide
journal, October 1997

Molecular rectifiers
journal, November 1974

Electronic transport, transition-voltage spectroscopy, and the Fano effect in single molecule junctions composed of a biphenyl molecule attached to metallic and semiconducting carbon nanotube electrodes
journal, January 2014

The electronic properties of graphene
journal, January 2009

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989

Electronic band structure and magnetic states of zigzag graphene nanoribbons: quantum chemical calculations
journal, January 2012

Ultrathin Epitaxial Graphite: 2D Electron Gas Properties and a Route toward Graphene-based Nanoelectronics
journal, December 2004

Charge transport in disordered graphene-based low dimensional materials
journal, November 2008

Energy Band-Gap Engineering of Graphene Nanoribbons
journal, May 2007

Electrical Signature of Graphene and Dendrimer Nanoantennas
journal, September 2014

Phagraphene: A Low-Energy Graphene Allotrope Composed of 5–6–7 Carbon Rings with Distorted Dirac Cones
journal, August 2015

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Two-dimensional gas of massless Dirac fermions in graphene
journal, November 2005

Experimental observation of the quantum Hall effect and Berry's phase in graphene
journal, November 2005

Armchair Graphene Nanoribbon Resonant Tunneling Diodes Using Antidote and BN Doping
journal, September 2016

Graphene allotropes: Graphene allotropes
journal, January 2011

Interpretation of Transition Voltage Spectroscopy
journal, November 2009

Magneto-electronic properties and carrier mobility in phagraphene nanoribbons: A theoretical prediction
journal, November 2017

Four-Terminal Phase-Coherent Conductance
journal, October 1986

Optimized geometries and electronic structures of graphyne and its family
journal, October 1998

Band Gap Tuning of Armchair Graphene Nanoribbons by Using Antidotes
journal, September 2016

Electrical Transport in Nanoscale Systems
book, January 2008

The Band Theory of Graphite
journal, May 1947

Modeling of lightly doped drain and source graphene nanoribbon field effect transistors
journal, August 2013

The Quest for Unimolecular Rectification from Oxford to Waltham to Exeter to Tuscaloosa
journal, November 2001

Tailoring graphite layers by scanning tunneling microscopy
journal, January 2004

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004

Intercalation compounds of graphite
journal, January 2002

Localized Magnetic States in Metals
journal, October 1961

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

Inelastic transport theory from first principles: Methodology and application to nanoscale devices
journal, May 2007

Conductance of a Molecular Junction
journal, October 1997

Investigation of Electronic Transport in Organic Electroluminescent Device Composed by Alq ₃ Molecules
journal, April 2014

Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT
journal, April 2015

Two-dimensional atomic crystals
journal, July 2005

Electronic and magnetic structure of graphene nanoribbons
journal, February 2010

Bias-driven local density of states alterations and transport in ballistic molecular devices
journal, April 2008

Competition for Graphene: Graphynes with Direction-Dependent Dirac Cones
journal, February 2012

Possible nonplanar structure of phagraphene and its thermal stability
journal, February 2016

Electronic Confinement and Coherence in Patterned Epitaxial Graphene
journal, May 2006

Negative Poisson’s ratio in a nonplanar phagraphene
journal, June 2017

Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic Conduction
journal, July 1957

Molecular Electronic Junction Composed by C<SUB>60</SUB> as Spacer and Four Terminals Formed by Acceptors Group: Transition-Voltage Spectroscopy
journal, March 2014

Electronic transport in oligo- $para$ -phenylene junctions attached to carbon nanotube electrodes: Transition-voltage spectroscopy and chirality
journal, June 2011

Semiempirical model for nanoscale device simulations
journal, August 2010

Molecular Electronics
book, January 2010

Graphene-based spin logic gates
journal, February 2011

Electronic structure of copper phthalocyanine: A comparative density functional theory study
journal, April 2008

Unimolecular Electrical Rectifiers
journal, December 2003

An Information Theory-Inspired Strategy for Design of Re-programmable Encrypted Graphene-based Coding Metasurfaces at Terahertz Frequencies
journal, April 2018

Bulk-edge correspondence of classical diffusion phenomena
journal, January 2021

Spatial variation of currents and fields due to localized scatterers in metallic conduction
journal, May 1988

Intercalation compounds of graphite
journal, April 1981

The electronic properties of graphene
text, January 2007

Bias-driven local density of states alterations and transport in ballistic molecular devices
text, January 2008

Charge Transport in Disordered Graphene-Based Low Dimensional Materials
text, January 2008