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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. Furthermore, 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 Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1467636
Alternate Identifier(s):
OSTI ID: 1483669
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

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. Furthermore, 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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