First-Principles Investigation of Borophene as a Monolayer Transparent Conductor

Adamska, Lyudmyla; Sadasivam, Sridhar; Foley, IV, Jonathan J.; Darancet, Pierre; Sharifzadeh, Sahar

doi:10.1021/acs.jpcc.7b10197

Title: First-Principles Investigation of Borophene as a Monolayer Transparent Conductor

Abstract

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron, β12 and δ6, using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron–phonon and electron–electron interactions, we show that the electrical conductivity is limited by electron–phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

Authors:

^[1]; Sadasivam, Sridhar ^[2];

^[3];

^[2];

^[1]

Boston Univ., Boston, MA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
William Paterson Univ., Wayne, NJ (United States)

Publication Date:: 2018-01-29

Research Org.:: Argonne National Lab. (ANL), Argonne, IL (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Boston Univ., MA (United States)

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

OSTI Identifier:: 1467636

Alternate Identifier(s):: OSTI ID: 1483669; OSTI ID: 1603332

Grant/Contract Number:: AC02-06CH11357; SC0018080; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Physical Chemistry. C

Additional Journal Information:: Journal Volume: 122; Journal Issue: 7; Journal ID: ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats


                    Adamska, Lyudmyla, Sadasivam, Sridhar, Foley, IV, Jonathan J., Darancet, Pierre, and Sharifzadeh, Sahar. First-Principles Investigation of Borophene as a Monolayer Transparent Conductor.  United States: N. p., 2018. 
Web.  https://doi.org/10.1021/acs.jpcc.7b10197.

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                    Adamska, Lyudmyla, Sadasivam, Sridhar, Foley, IV, Jonathan J., Darancet, Pierre, & Sharifzadeh, Sahar. First-Principles Investigation of Borophene as a Monolayer Transparent Conductor.  United States.  https://doi.org/10.1021/acs.jpcc.7b10197

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                    Adamska, Lyudmyla, Sadasivam, Sridhar, Foley, IV, Jonathan J., Darancet, Pierre, and Sharifzadeh, Sahar. Mon .  
"First-Principles Investigation of Borophene as a Monolayer Transparent Conductor".  United States.  https://doi.org/10.1021/acs.jpcc.7b10197.  https://www.osti.gov/servlets/purl/1467636.

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@article{osti_1467636,

  title        = {First-Principles Investigation of Borophene as a Monolayer Transparent Conductor},

  author       = {Adamska, Lyudmyla and Sadasivam, Sridhar and Foley, IV, Jonathan J. and Darancet, Pierre and Sharifzadeh, Sahar},

  abstractNote = {Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron, β12 and δ6, using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron–phonon and electron–electron interactions, we show that the electrical conductivity is limited by electron–phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.},

  doi          = {10.1021/acs.jpcc.7b10197},

  journal      = {Journal of Physical Chemistry. C},

  number       = 7,

  volume       = 122,

  place        = {United States},

  year         = {2018},

  month        = {1}

}

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Cited by: 27 works

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Figure 1: (a-d) The atomic structure of the 𝛿₆ (a, b) and 𝛽₁₂ (c, d) borophene allotropes. The solid lines show the periodically-repeating encloses 2x1 supercell used in this work. (e-f) The GW- (colored lines) and DFT- (black lines) predicted band structure of 𝛿₆ (e) and 𝛽₁₂ (f) boron allotropes.more »

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Borophene (the first two-dimensional (2D) allotrope of boron) is emerging as a groundbreaking system for boron-based chemistry and, more broadly, the field of low-dimensional materials. Exploration of the phase space for growth is critical because borophene is a synthetic 2D material that does not have a bulk layered counterpart and thus cannot be isolated via exfoliation methods. Furthermore, we report synthesis of borophene on Au(111) substrates. Unlike previously studied growth on Ag substrates, boron diffuses into Au at elevated temperatures and segregates to the surface to form borophene islands as the substrate cools. These observations are supported by ab initiomore »« less
Cited by 30
https://doi.org/10.1021/acsnano.8b09339

Full Text Available
Highly Confined Phonon Polaritons in Monolayers of Perovskite Oxides

Journal Article Juraschek, Dominik M. ; Narang, Prineha - Nano Letters

Two-dimensional (2D) materials are able to strongly confine light hybridized with collective excitations of atoms, enabling electric-field enhancements and novel spectroscopic applications. Recently, freestanding monolayers of perovskite oxides have been synthesized, which possess highly infrared-active phonon modes and a complex interplay of competing interactions. Here, we show that this new class of 2D materials exhibits highly confined phonon polaritons by evaluating central figures of merit for phonon polaritons in the tetragonal phases of the 2D perovskites SrTiO₃, KTaO₃, and LiNbO₃, using density functional theory calculations. Specifically, we compute the 2D phonon-polariton dispersions, the propagation-quality, confinement, and deceleration factors, and wemore »« less
https://doi.org/10.1021/acs.nanolett.1c01002
Predicting stable phase monolayer Mo₂C (MXene), a superconductor with chemically-tunable critical temperature

Journal Article Lei, Jincheng ; Kutana, Alex ; Yakobson, Boris I. - Journal of Materials Chemistry C

Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we perform first-principles calculations to evaluate the possible superconductivity in a 2D monolayer Mo₂C. Three candidate structures (monolayer alpha-Mo₂C, 1T MXene-Mo₂C, and 2H MXene-Mo₂C) are considered and the most stable form is found to be 2H MXene-Mo₂C. Electronic structure calculations indicate that both unpassivated and passivated 2H forms exhibit metallic properties. We obtain phonon frequencies and electron–phonon couplings using density-functional perturbation theory, and based on the BCS theory andmore »« less
https://doi.org/10.1039/c7tc00789b

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Title: First-Principles Investigation of Borophene as a Monolayer Transparent Conductor

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Synthesis of Atomically Thin Boron Films on Copper Foils journal, October 2015

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs journal, December 2015

Synthesis of borophene nanoribbons on Ag(110) surface journal, July 2017

Experimental realization of two-dimensional boron sheets journal, March 2016

Direct evidence of metallic bands in a monolayer boron sheet journal, July 2016

Metastable phases of 2D boron sheets on Ag(1 1 1) journal, January 2017

Self-assembly of electronically abrupt borophene/organic lateral heterostructures journal, February 2017

Two-Dimensional Boron Crystals: Structural Stability, Tunable Properties, Fabrications and Applications journal, November 2016

Fabrication of Multilayer Borophene on Insulator Structure journal, August 2016

Electronic and mechanical properties of planar and tubular boron structures journal, July 2005

Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties journal, July 2006

Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets journal, September 2007

Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures journal, October 2009

First-principles study of boron sheets and nanotubes journal, September 2010

Electronic, vibrational, Raman, and scanning tunneling microscopy signatures of two-dimensional boron nanomaterials journal, November 2016

Thermomechanical analysis of two-dimensional boron monolayers journal, April 2016

First-principles study of thermal properties of borophene journal, January 2016

Stability and strength of atomically thin borophene from first principles calculations journal, March 2017

The electronic, optical, and thermodynamic properties of borophene from first-principles calculations journal, January 2016

Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity journal, March 2017

Two-Dimensional Boron Monolayer Sheets journal, July 2012

Can Two-Dimensional Boron Superconduct? journal, March 2016

Prediction of phonon-mediated superconductivity in borophene journal, January 2017

Phonon-mediated superconductivity in borophenes journal, June 2016

Suppressed superconductivity in substrate-supported β 12 borophene by tensile strain and electron doping journal, February 2017

Enhanced superconductivity by strain and carrier-doping in borophene: A first principles prediction journal, September 2016

Monolayer borophene electrode for effective elimination of both the Schottky barrier and strong electric field effect journal, August 2016

Lattice thermal conductivity of borophene from first principle calculation journal, April 2017

Thermal properties of graphene and nanostructured carbon materials journal, August 2011

Fine-Tuning the Optoelectronic Properties of Freestanding Borophene by Strain journal, November 2017

Layered van der Waals crystals with hyperbolic light dispersion journal, August 2017

Band structure engineered layered metals for low-loss plasmonics journal, April 2017

Hamiltonian Optics of Hyperbolic Polaritons in Nanogranules journal, June 2015

Efficiency of Launching Highly Confined Polaritons by Infrared Light Incident on a Hyperbolic Material journal, August 2017

Graphene on hexagonal boron nitride as a tunable hyperbolic metamaterial journal, June 2015

Black phosphorus plasmonics: anisotropic elliptical propagation and nonlocality-induced canalization journal, September 2016

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions journal, February 2014

Physically founded phonon dispersions of few-layer materials and the case of borophene journal, April 2016

Electronic properties of 8 − Pmmn borophene journal, June 2016

Hydrogenated borophene as a stable two-dimensional Dirac material with an ultrahigh Fermi velocity journal, January 2016

High anisotropy of fully hydrogenated borophene journal, January 2016

New crystal structure prediction of fully hydrogenated borophene by first principles calculations journal, April 2017

Auxetic and Ferroelastic Borophane: A Novel 2D Material with Negative Possion’s Ratio and Switchable Dirac Transport Channels journal, November 2016

Low-dimensional boron: searching for Dirac materials journal, May 2016

Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition journal, April 2016

Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene journal, October 2009

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Efficient pseudopotentials for plane-wave calculations journal, January 1991

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal, June 2012

EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions journal, December 2010

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions journal, December 2016

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis journal, January 2014

Ab initio electronic relaxation times and transport in noble metals journal, October 2016

Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials journal, July 2013

Optics of anisotropic layered media: A new 4 × 4 matrix algebra journal, June 1980

Substrate-Induced Nanoscale Undulations of Borophene on Silver journal, September 2016

FINDSYM : program for identifying the space-group symmetry of a crystal journal, January 2005

Inhomogeneous Electron Gas journal, November 1964

Quantum Density Oscillations in an Inhomogeneous Electron Gas journal, March 1965

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal, October 1986

Electronic excitations: density-functional versus many-body Green’s-function approaches journal, June 2002

Electron-phonon interaction using Wannier functions journal, October 2007

Screening and many-body effects in two-dimensional crystals: Monolayer MoS 2 journal, June 2016

Bound Excitons in Metallic Single-Walled Carbon Nanotubes journal, June 2007

Observation of Excitons in One-Dimensional Metallic Single-Walled Carbon Nanotubes journal, November 2007

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

Ab Initio G W Many-Body Effects in Graphene journal, November 2008

First-Principles Study of Electron Linewidths in Graphene journal, February 2009

Velocity Renormalization and Carrier Lifetime in Graphene from the Electron-Phonon Interaction journal, August 2007

DFT study of optical properties of pure and doped graphene journal, August 2014

Borophene as a prototype for synthetic 2D materials development journal, June 2018

First-principles calculations on the intrinsic resistivity of borophene: anisotropy and temperature dependence journal, January 2019

Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene journal, March 2018

Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene journal, March 2018

Semiconducting defect-free polymorph of borophene: Peierls distortion in two dimensions journal, December 2018

Exciton-plasmon polariton coupling and hot carrier generation in two-dimensional SiB semiconductors: a first-principles study journal, February 2020

Synthesis of Atomically Thin Boron Films on Copper Foils
journal, October 2015

Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
journal, December 2015

Synthesis of borophene nanoribbons on Ag(110) surface
journal, July 2017

Experimental realization of two-dimensional boron sheets
journal, March 2016

Direct evidence of metallic bands in a monolayer boron sheet
journal, July 2016

Metastable phases of 2D boron sheets on Ag(1 1 1)
journal, January 2017

Self-assembly of electronically abrupt borophene/organic lateral heterostructures
journal, February 2017

Two-Dimensional Boron Crystals: Structural Stability, Tunable Properties, Fabrications and Applications
journal, November 2016

Fabrication of Multilayer Borophene on Insulator Structure
journal, August 2016

Electronic and mechanical properties of planar and tubular boron structures
journal, July 2005

Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties
journal, July 2006

Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets
journal, September 2007

Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures
journal, October 2009

First-principles study of boron sheets and nanotubes
journal, September 2010

Electronic, vibrational, Raman, and scanning tunneling microscopy signatures of two-dimensional boron nanomaterials
journal, November 2016

Thermomechanical analysis of two-dimensional boron monolayers
journal, April 2016

First-principles study of thermal properties of borophene
journal, January 2016

Stability and strength of atomically thin borophene from first principles calculations
journal, March 2017

The electronic, optical, and thermodynamic properties of borophene from first-principles calculations
journal, January 2016

Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity
journal, March 2017

Two-Dimensional Boron Monolayer Sheets
journal, July 2012

Can Two-Dimensional Boron Superconduct?
journal, March 2016

Prediction of phonon-mediated superconductivity in borophene
journal, January 2017

Phonon-mediated superconductivity in borophenes
journal, June 2016

Suppressed superconductivity in substrate-supported β ₁₂ borophene by tensile strain and electron doping
journal, February 2017

Enhanced superconductivity by strain and carrier-doping in borophene: A first principles prediction
journal, September 2016

Monolayer borophene electrode for effective elimination of both the Schottky barrier and strong electric field effect
journal, August 2016

Lattice thermal conductivity of borophene from first principle calculation
journal, April 2017

Thermal properties of graphene and nanostructured carbon materials
journal, August 2011

Fine-Tuning the Optoelectronic Properties of Freestanding Borophene by Strain
journal, November 2017

Layered van der Waals crystals with hyperbolic light dispersion
journal, August 2017

Band structure engineered layered metals for low-loss plasmonics
journal, April 2017

Hamiltonian Optics of Hyperbolic Polaritons in Nanogranules
journal, June 2015

Efficiency of Launching Highly Confined Polaritons by Infrared Light Incident on a Hyperbolic Material
journal, August 2017

Graphene on hexagonal boron nitride as a tunable hyperbolic metamaterial
journal, June 2015

Black phosphorus plasmonics: anisotropic elliptical propagation and nonlocality-induced canalization
journal, September 2016

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions
journal, February 2014

Physically founded phonon dispersions of few-layer materials and the case of borophene
journal, April 2016

Electronic properties of $8 − Pmmn$ borophene
journal, June 2016

Hydrogenated borophene as a stable two-dimensional Dirac material with an ultrahigh Fermi velocity
journal, January 2016

High anisotropy of fully hydrogenated borophene
journal, January 2016

New crystal structure prediction of fully hydrogenated borophene by first principles calculations
journal, April 2017

Auxetic and Ferroelastic Borophane: A Novel 2D Material with Negative Possion’s Ratio and Switchable Dirac Transport Channels
journal, November 2016

Low-dimensional boron: searching for Dirac materials
journal, May 2016

Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition
journal, April 2016

Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene
journal, October 2009

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions
journal, December 2010

EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
journal, December 2016

BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
journal, January 2014

Ab initio electronic relaxation times and transport in noble metals
journal, October 2016

Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials
journal, July 2013

Optics of anisotropic layered media: A new 4 × 4 matrix algebra
journal, June 1980

Substrate-Induced Nanoscale Undulations of Borophene on Silver
journal, September 2016

FINDSYM : program for identifying the space-group symmetry of a crystal
journal, January 2005

Inhomogeneous Electron Gas
journal, November 1964

Quantum Density Oscillations in an Inhomogeneous Electron Gas
journal, March 1965

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986

Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002

Electron-phonon interaction using Wannier functions
journal, October 2007

Screening and many-body effects in two-dimensional crystals: Monolayer ${MoS}_{2}$
journal, June 2016

Bound Excitons in Metallic Single-Walled Carbon Nanotubes
journal, June 2007

Observation of Excitons in One-Dimensional Metallic Single-Walled Carbon Nanotubes
journal, November 2007

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

Ab Initio $G W$ Many-Body Effects in Graphene
journal, November 2008

First-Principles Study of Electron Linewidths in Graphene
journal, February 2009

Velocity Renormalization and Carrier Lifetime in Graphene from the Electron-Phonon Interaction
journal, August 2007

DFT study of optical properties of pure and doped graphene
journal, August 2014

Borophene as a prototype for synthetic 2D materials development
journal, June 2018

First-principles calculations on the intrinsic resistivity of borophene: anisotropy and temperature dependence
journal, January 2019

Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene
journal, March 2018

Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene
journal, March 2018

Semiconducting defect-free polymorph of borophene: Peierls distortion in two dimensions
journal, December 2018

Exciton-plasmon polariton coupling and hot carrier generation in two-dimensional SiB semiconductors: a first-principles study
journal, February 2020

Borophene Is a Promising 2D Allotropic Material for Biomedical Devices
journal, August 2019

Boron Nanosheets for Efficient All‐Optical Modulation and Logic Operation
journal, May 2019

2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties
journal, August 2019

The Rise of 2D Photothermal Materials beyond Graphene for Clean Water Production
journal, January 2020