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];
[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:
- 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. 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}
}
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Figures / Tables:
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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