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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. doi: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. doi: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. doi: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}
}

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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 referencing / citing this record:

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

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Borophene Is a Promising 2D Allotropic Material for Biomedical Devices
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  • Tatullo, Marco; Zavan, Barbara; Genovese, Fabio
  • Applied Sciences, Vol. 9, Issue 17
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