Multicontrol Over Graphene–Molecule Hetereojunctions

Wang, Yun-Peng; Fry, James N.; Cheng, Hai-Ping

doi:10.1021/acsomega.7b00856

Title: Multicontrol Over Graphene–Molecule Hetereojunctions

Abstract

The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi two-dimensional systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current density utilizing gate voltages. In this work, we study theoretically vertical tunneling junctions that consist of a monolayer of photoswitchable aryl azobenzene molecules sandwiched between two sheets of graphene. Azobenzene molecules transform between trans and cis conformations upon photoexcitation, thus adding a second knob that enhances the control over physical properties of the junction. Using first-principles methods within the density functional framework, we perform simulations with the inclusion of field effects for both trans and cis configurations. Lastly, we find that the interference of interface states resulting from molecule–graphene interactions at the Fermi energy introduces a dual-peak pattern in the transmission functions and dominates the transport properties of gate junctions, shedding new light on interfacial processes.

Authors:

^[1]; Fry, James N. ^[2]; Cheng, Hai-Ping ^[1]

Quantum Theory Project and Department of Physics, University of Florida, Gainesville, Florida 32611, United States
Department of Physics, University of Florida, Gainesville, Florida 32611, United States

Publication Date:: Fri Sep 15 00:00:00 EDT 2017

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1390665

Alternate Identifier(s):: OSTI ID: 1417744

Grant/Contract Number:: FG02-02ER45995

Resource Type:: Published Article

Journal Name:: ACS Omega

Additional Journal Information:: Journal Name: ACS Omega Journal Volume: 2 Journal Issue: 9; Journal ID: ISSN 2470-1343

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Electric transport processes and properties; Electronic structure; Energy level; Hybrid organic-inorganic materials; Photochemical reaction; Potential energy; Semiconductors; Solid state electrochemistry; Theory

Citation Formats


                    Wang, Yun-Peng, Fry, James N., and Cheng, Hai-Ping. Multicontrol Over Graphene–Molecule Hetereojunctions.  United States: N. p., 2017. 
Web.  doi:10.1021/acsomega.7b00856.

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                    Wang, Yun-Peng, Fry, James N., & Cheng, Hai-Ping. Multicontrol Over Graphene–Molecule Hetereojunctions.  United States.  https://doi.org/10.1021/acsomega.7b00856

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                    Wang, Yun-Peng, Fry, James N., and Cheng, Hai-Ping. Fri .  
"Multicontrol Over Graphene–Molecule Hetereojunctions".  United States.  https://doi.org/10.1021/acsomega.7b00856.

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@article{osti_1390665,

  title        = {Multicontrol Over Graphene–Molecule Hetereojunctions},

  author       = {Wang, Yun-Peng and Fry, James N. and Cheng, Hai-Ping},

  abstractNote = {The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi two-dimensional systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current density utilizing gate voltages. In this work, we study theoretically vertical tunneling junctions that consist of a monolayer of photoswitchable aryl azobenzene molecules sandwiched between two sheets of graphene. Azobenzene molecules transform between trans and cis conformations upon photoexcitation, thus adding a second knob that enhances the control over physical properties of the junction. Using first-principles methods within the density functional framework, we perform simulations with the inclusion of field effects for both trans and cis configurations. Lastly, we find that the interference of interface states resulting from molecule–graphene interactions at the Fermi energy introduces a dual-peak pattern in the transmission functions and dominates the transport properties of gate junctions, shedding new light on interfacial processes.},

  doi          = {10.1021/acsomega.7b00856},

  journal      = {ACS Omega},

  number       = 9,

  volume       = 2,

  place        = {United States},

  year         = {Fri Sep 15 00:00:00 EDT 2017},

  month        = {Fri Sep 15 00:00:00 EDT 2017}

}

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Title: Multicontrol Over Graphene–Molecule Hetereojunctions

Abstract

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Topological insulators and superconductors journal, October 2011

Projector augmented-wave method journal, December 1994

Controlling Microdroplet Formation by Light journal, September 1998

Single-molecule magnet Mn 12 on graphene journal, September 2014

Chemical Modification of Epitaxial Graphene: Spontaneous Grafting of Aryl Groups journal, February 2009

Gate-Tunable Tunneling Resistance in Graphene/Topological Insulator Vertical Junctions journal, March 2016

First-principles studies of electric field effects on the electronic structure of trilayer graphene journal, October 2016

Manipulating the Phonon Bottleneck in Graphene Quantum Dots: Phonon-Induced Carrier Relaxation within the Linear Response Theory journal, September 2015

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Fano resonances in nanoscale structures journal, August 2010

Chemical accuracy for the van der Waals density functional journal, December 2009

Reversible magnetism switching in graphene-based systems via the decoration of photochromic molecules journal, November 2013

Using light-switching molecules to modulate charge mobility in a quantum dot array journal, March 2014

Reactions of Organic Monolayers on Carbon Surfaces Observed with Unenhanced Raman Spectroscopy journal, November 1995

Gate-Tunable Resonant Tunneling in Double Bilayer Graphene Heterostructures journal, December 2014

Photo-switchable molecular monolayer anchored between highly transparent and flexible graphene electrodes journal, May 2013

Density-functional method for nonequilibrium electron transport journal, March 2002

Observation of quantum interference in molecular charge transport journal, March 2012

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach journal, March 2006

Thermodynamic Properties of the Structural Analogues Benzo[c]cinnoline, Trans-azobenzene, and Cis-azobenzene journal, January 1977

Vertical field-effect transistor based on graphene–WS2 heterostructures for flexible and transparent electronics journal, December 2012

Ultimately short ballistic vertical graphene Josephson junctions journal, January 2015

Gate-Controlled Energy Barrier at a Graphene/Molecular Semiconductor Junction journal, March 2015

Electronic and transport properties of azobenzene monolayer junctions as molecular switches journal, July 2012

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Thermal cis–trans-isomerization of substituted azobenzenes: a correction of the literature journal, January 1967

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

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Structural and Electrical Investigation of C 60 –Graphene Vertical Heterostructures journal, May 2015

Monolithic 3D CMOS Using Layered Semiconductors journal, February 2016

Effect of Band-Alignment Operation on Carrier Transport in Bi2Se3 Topological Insulator journal, August 2014

Two-dimensional quasi-freestanding molecular crystals for high-performance organic field-effect transistors journal, October 2014

Differential conductance in three-dimensional resonant tunneling journal, June 1987

First-principles simulations of a graphene-based field-effect transistor journal, June 2015

Reversible Wettability of Photoresponsive Fluorine-Containing Azobenzene Polymer in Langmuir−Blodgett Films journal, June 2001

The chips are down for Moore’s law journal, February 2016

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface journal, January 2004

Field-Effect Tunneling Transistor Based on Vertical Graphene Heterostructures journal, February 2012

A subthermionic tunnel field-effect transistor with an atomically thin channel journal, September 2015

Single-Molecule Optomechanical Cycle journal, May 2002

Control of electron transport through Fano resonances in molecular wires journal, November 2006

Capture of Slow Neutrons journal, April 1936

Two-dimensional resonant tunneling journal, August 1988

First-principles study of multicontrol graphene doping using light-switching molecules journal, June 2014

Generalized Gradient Approximation Made Simple
journal, October 1996

Topological insulators and superconductors
journal, October 2011

Projector augmented-wave method
journal, December 1994

Controlling Microdroplet Formation by Light
journal, September 1998

Single-molecule magnet ${Mn}_{12}$ on graphene
journal, September 2014

Chemical Modification of Epitaxial Graphene: Spontaneous Grafting of Aryl Groups
journal, February 2009

Gate-Tunable Tunneling Resistance in Graphene/Topological Insulator Vertical Junctions
journal, March 2016

First-principles studies of electric field effects on the electronic structure of trilayer graphene
journal, October 2016

Manipulating the Phonon Bottleneck in Graphene Quantum Dots: Phonon-Induced Carrier Relaxation within the Linear Response Theory
journal, September 2015

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Fano resonances in nanoscale structures
journal, August 2010

Chemical accuracy for the van der Waals density functional
journal, December 2009

Reversible magnetism switching in graphene-based systems via the decoration of photochromic molecules
journal, November 2013

Using light-switching molecules to modulate charge mobility in a quantum dot array
journal, March 2014

Reactions of Organic Monolayers on Carbon Surfaces Observed with Unenhanced Raman Spectroscopy
journal, November 1995

Gate-Tunable Resonant Tunneling in Double Bilayer Graphene Heterostructures
journal, December 2014

Photo-switchable molecular monolayer anchored between highly transparent and flexible graphene electrodes
journal, May 2013

Density-functional method for nonequilibrium electron transport
journal, March 2002

Observation of quantum interference in molecular charge transport
journal, March 2012

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
journal, March 2006

Thermodynamic Properties of the Structural Analogues Benzo[c]cinnoline, Trans-azobenzene, and Cis-azobenzene
journal, January 1977

Vertical field-effect transistor based on graphene–WS2 heterostructures for flexible and transparent electronics
journal, December 2012

Ultimately short ballistic vertical graphene Josephson junctions
journal, January 2015

Gate-Controlled Energy Barrier at a Graphene/Molecular Semiconductor Junction
journal, March 2015

Electronic and transport properties of azobenzene monolayer junctions as molecular switches
journal, July 2012

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Thermal cis–trans-isomerization of substituted azobenzenes: a correction of the literature
journal, January 1967

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

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Structural and Electrical Investigation of C ₆₀ –Graphene Vertical Heterostructures
journal, May 2015

Monolithic 3D CMOS Using Layered Semiconductors
journal, February 2016

Effect of Band-Alignment Operation on Carrier Transport in Bi2Se3 Topological Insulator
journal, August 2014

Two-dimensional quasi-freestanding molecular crystals for high-performance organic field-effect transistors
journal, October 2014

Differential conductance in three-dimensional resonant tunneling
journal, June 1987

First-principles simulations of a graphene-based field-effect transistor
journal, June 2015

Reversible Wettability of Photoresponsive Fluorine-Containing Azobenzene Polymer in Langmuir−Blodgett Films
journal, June 2001

The chips are down for Moore’s law
journal, February 2016

A high-mobility electron gas at the LaAlO3/SrTiO3 heterointerface
journal, January 2004

Field-Effect Tunneling Transistor Based on Vertical Graphene Heterostructures
journal, February 2012

A subthermionic tunnel field-effect transistor with an atomically thin channel
journal, September 2015

Single-Molecule Optomechanical Cycle
journal, May 2002

Control of electron transport through Fano resonances in molecular wires
journal, November 2006

Capture of Slow Neutrons
journal, April 1936

Two-dimensional resonant tunneling
journal, August 1988

First-principles study of multicontrol graphene doping using light-switching molecules
journal, June 2014