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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:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [2]; ORCiD logo [1]
  1. Boston Univ., Boston, MA (United States)
  2. Argonne National Lab. (ANL), Argonne, IL (United States)
  3. William Paterson Univ., Wayne, NJ (United States)
Publication Date:
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.
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
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.
@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}
}

Journal Article:
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Cited by: 27 works
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Figures / Tables:

Figure 1 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 » The band structure is shifted such that Fermi level is at zero energy and he GW eigenvalues are color-coded by the strength of electron-phonon interactions (meV) computed at 300 K.« less

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Works referenced in this record:

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

  • Tai, Guoan; Hu, Tingsong; Zhou, Yungang
  • Angewandte Chemie International Edition, Vol. 54, Issue 51
  • DOI: 10.1002/anie.201509285

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

  • Feng, Baojie; Zhang, Jin; Zhong, Qing
  • Nature Chemistry, Vol. 8, Issue 6
  • DOI: 10.1038/nchem.2491

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

  • Zhong, Qing; Zhang, Jin; Cheng, Peng
  • Journal of Physics: Condensed Matter, Vol. 29, Issue 9
  • DOI: 10.1088/1361-648X/aa5165

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

  • Sun, Xu; Liu, Xiaofei; Yin, Jun
  • Advanced Functional Materials, Vol. 27, Issue 19
  • DOI: 10.1002/adfm.201603300

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

  • Sun, Hongyi; Li, Qingfang; Wan, X. G.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 22
  • DOI: 10.1039/C6CP02029A

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

  • Peng, Bo; Zhang, Hao; Shao, Hezhu
  • Journal of Materials Chemistry C, Vol. 4, Issue 16
  • DOI: 10.1039/C6TC00115G

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

  • Cui, Zhi-Hao; Jimenez-Izal, Elisa; Alexandrova, Anastassia N.
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 6
  • DOI: 10.1021/acs.jpclett.7b00275

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

  • Zhao, Yinchang; Zeng, Shuming; Ni, Jun
  • Applied Physics Letters, Vol. 108, Issue 24
  • DOI: 10.1063/1.4953775

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

  • Xiao, R. C.; Shao, D. F.; Lu, W. J.
  • Applied Physics Letters, Vol. 109, Issue 12
  • DOI: 10.1063/1.4963179

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

  • Liu, L. Z.; Xiong, S. J.; Wu, X. L.
  • Applied Physics Letters, Vol. 109, Issue 6
  • DOI: 10.1063/1.4960768

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

  • Xiao, Huaping; Cao, Wei; Ouyang, Tao
  • Scientific Reports, Vol. 7, Issue 1
  • DOI: 10.1038/srep45986

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

  • Balandin, Alexander A.
  • Nature Materials, Vol. 10, Issue 8, p. 569-581
  • DOI: 10.1038/nmat3064

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

  • Gjerding, Morten N.; Pandey, Mohnish; Thygesen, Kristian S.
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15133

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

  • Xu, Li-Chun; Du, Aijun; Kou, Liangzhi
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 39
  • DOI: 10.1039/C6CP05405F

High anisotropy of fully hydrogenated borophene
journal, January 2016

  • Wang, Zhiqiang; Lü, Tie-Yu; Wang, Hui-Qiong
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 46
  • DOI: 10.1039/C6CP06164H

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


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

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

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

  • Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.
  • Computer Physics Communications, Vol. 183, Issue 6
  • DOI: 10.1016/j.cpc.2011.12.006

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

  • Noffsinger, Jesse; Giustino, Feliciano; Malone, Brad D.
  • Computer Physics Communications, Vol. 181, Issue 12, p. 2140-2148
  • DOI: 10.1016/j.cpc.2010.08.027

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

  • Pizzi, Giovanni; Volja, Dmitri; Kozinsky, Boris
  • Computer Physics Communications, Vol. 185, Issue 1
  • DOI: 10.1016/j.cpc.2013.09.015

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

  • Bernardi, Marco; Palummo, Maurizia; Grossman, Jeffrey C.
  • Nano Letters, Vol. 13, Issue 8, p. 3664-3670
  • DOI: 10.1021/nl401544y

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

  • Deslippe, Jack; Spataru, Catalin D.; Prendergast, David
  • Nano Letters, Vol. 7, Issue 6
  • DOI: 10.1021/nl070577f

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

  • Rani, Pooja; Dubey, Girija S.; Jindal, V. K.
  • Physica E: Low-dimensional Systems and Nanostructures, Vol. 62
  • DOI: 10.1016/j.physe.2014.04.010

    Works referencing / citing this record:

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

    • Mannix, Andrew J.; Zhang, Zhuhua; Guisinger, Nathan P.
    • Nature Nanotechnology, Vol. 13, Issue 6
    • DOI: 10.1038/s41565-018-0157-4

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

    • Liu, Zhe; Zhu, Mingfeng; Zheng, Yisong
    • Journal of Materials Chemistry C, Vol. 7, Issue 4
    • DOI: 10.1039/c8tc05269g

    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

    • Zhang, Jin; Zhang, Jia; Zhou, Liujiang
    • Angewandte Chemie International Edition, Vol. 57, Issue 17
    • DOI: 10.1002/anie.201800087

    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

    • Tatullo, Marco; Zavan, Barbara; Genovese, Fabio
    • Applied Sciences, Vol. 9, Issue 17
    • DOI: 10.3390/app9173446

    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

    • Li, Dengfeng; Gao, Junfeng; Cheng, Peng
    • Advanced Functional Materials, Vol. 30, Issue 8
    • DOI: 10.1002/adfm.201904349

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


    Two dimensional boron nanosheets: synthesis, properties and applications
    journal, January 2018

    • Shang, Jing; Ma, Yandong; Gu, Yuantong
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 46
    • DOI: 10.1039/c8cp04850a

    Solar‐Inspired Water Purification Based on Emerging 2D Materials: Status and Challenges
    journal, January 2020


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