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.
Original language | English (US) |
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Pages (from-to) | 4037-4045 |
Number of pages | 9 |
Journal | Journal of Physical Chemistry C |
Volume | 122 |
Issue number | 7 |
DOIs | |
State | Published - Feb 22 2018 |
Funding
The authors acknowledge the computational resources through the Center for Nanoscale Materials at Argonne National Laboratory user program; the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562; and the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. L.A. acknowledges financial support from the BUnano postdoctoral fellowship. J.J.F. acknowledges financial support through the Center for Research at William Paterson University, College of Science and Health. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. S.Sa. was supported by Laboratory Directed Research and Development (LDRD) funding from Argonne National Laboratory. S.Sh. acknowledges financial support from the Early Career Award by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) Early Career Program under Award No. DE-SC0018080. The authors acknowledge the computational resources through the Center for Nanoscale Materials at Argonne National Laboratory user program; the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1548562; and the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. L.A. acknowledges financial support from the BUnano postdoctoral fellowship. J.J.F. acknowledges financial support through the Center for Research at William Paterson University, College of Science and Health. Use of the Center for Nanoscale Materials, an Office of Science user facility was supported by the U.S. Department of Energy, Office of Science Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. S.Sa. was supported by Laboratory Directed Research and Development (LDRD) funding from Argonne National Laboratory. S.Sh. acknowledges financial support from the Early Career Award by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) Early Career Program under Award No. DE-SC0018080.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- General Energy
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films