Microscopic Theory of Plasmons in Substrate-Supported Borophene

Anubhab Haldar; Cristian L. Cortes; Pierre Darancet; Sahar Sharifzadeh

doi:10.1021/acs.nanolett.9b04789

Microscopic Theory of Plasmons in Substrate-Supported Borophene

Anubhab Haldar, Cristian L. Cortes, Pierre Darancet^*, Sahar Sharifzadeh

^*Corresponding author for this work

MRC - Materials Research Center

Research output: Contribution to journal › Article › peer-review

11 Scopus citations

Abstract

We compute the dielectric properties of freestanding and metal-supported borophene from first-principles time-dependent density functional theory. We find that both the low- and high-energy plasmons of borophene are fully quenched by the presence of a metallic substrate at borophene-metal distances smaller than ≃9 Å. Based on these findings, we derive an electrodynamic model of the interacting, momentum-dependent polarizability for a two-dimensional metal on a model metallic substrate, which quantitatively captures the evolution of the dielectric properties of borophene as a function of metal-borophene distance. Applying this model to a series of metallic substrates, we show that maximizing the plasmon energy detuning between borophene and substrate is the key material descriptor for plasmonic performance.

Original language	English (US)
Pages (from-to)	2986-2992
Number of pages	7
Journal	Nano letters
Volume	20
Issue number	5
DOIs	https://doi.org/10.1021/acs.nanolett.9b04789
State	Published - May 13 2020

Funding

S.S. and A.H. acknowledge financial support from the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) Early Career Program under Award No. DE-SC0018080. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under Contract No. DE-AC02-06CH11357. Argonne National Laboratory’s contribution is based upon work supported by Laboratory Directed Research and Development (LDRD) funding from Argonne National Laboratory, provided by the Director, Office of Science, of the U.S. Department of Energy under Contract No. DE-AC02-06CH11357. 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 No. 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.

Keywords

Electronic structure
TDDFT
borophene
electrodynamics
plasmons

ASJC Scopus subject areas

Condensed Matter Physics
Mechanical Engineering
Bioengineering
General Chemistry
General Materials Science

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10.1021/acs.nanolett.9b04789

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title = "Microscopic Theory of Plasmons in Substrate-Supported Borophene",

abstract = "We compute the dielectric properties of freestanding and metal-supported borophene from first-principles time-dependent density functional theory. We find that both the low- and high-energy plasmons of borophene are fully quenched by the presence of a metallic substrate at borophene-metal distances smaller than ≃9 {\AA}. Based on these findings, we derive an electrodynamic model of the interacting, momentum-dependent polarizability for a two-dimensional metal on a model metallic substrate, which quantitatively captures the evolution of the dielectric properties of borophene as a function of metal-borophene distance. Applying this model to a series of metallic substrates, we show that maximizing the plasmon energy detuning between borophene and substrate is the key material descriptor for plasmonic performance.",

keywords = "Electronic structure, TDDFT, borophene, electrodynamics, plasmons",

author = "Anubhab Haldar and Cortes, {Cristian L.} and Pierre Darancet and Sahar Sharifzadeh",

note = "Funding Information: S.S. and A.H. acknowledge financial support from the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) Early Career Program under Award No. DE-SC0018080. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under Contract No. DE-AC02-06CH11357. Argonne National Laboratory{\textquoteright}s contribution is based upon work supported by Laboratory Directed Research and Development (LDRD) funding from Argonne National Laboratory, provided by the Director, Office of Science, of the U.S. Department of Energy under Contract No. DE-AC02-06CH11357. 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 No. 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. Publisher Copyright: Copyright {\textcopyright} 2020 American Chemical Society.",

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doi = "10.1021/acs.nanolett.9b04789",

language = "English (US)",

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N1 - Funding Information: S.S. and A.H. acknowledge financial support from the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) Early Career Program under Award No. DE-SC0018080. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. Department of Energy, Office of Science, under Contract No. DE-AC02-06CH11357. Argonne National Laboratory’s contribution is based upon work supported by Laboratory Directed Research and Development (LDRD) funding from Argonne National Laboratory, provided by the Director, Office of Science, of the U.S. Department of Energy under Contract No. DE-AC02-06CH11357. 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 No. 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. Publisher Copyright: Copyright © 2020 American Chemical Society.

PY - 2020/5/13

Y1 - 2020/5/13

N2 - We compute the dielectric properties of freestanding and metal-supported borophene from first-principles time-dependent density functional theory. We find that both the low- and high-energy plasmons of borophene are fully quenched by the presence of a metallic substrate at borophene-metal distances smaller than ≃9 Å. Based on these findings, we derive an electrodynamic model of the interacting, momentum-dependent polarizability for a two-dimensional metal on a model metallic substrate, which quantitatively captures the evolution of the dielectric properties of borophene as a function of metal-borophene distance. Applying this model to a series of metallic substrates, we show that maximizing the plasmon energy detuning between borophene and substrate is the key material descriptor for plasmonic performance.

AB - We compute the dielectric properties of freestanding and metal-supported borophene from first-principles time-dependent density functional theory. We find that both the low- and high-energy plasmons of borophene are fully quenched by the presence of a metallic substrate at borophene-metal distances smaller than ≃9 Å. Based on these findings, we derive an electrodynamic model of the interacting, momentum-dependent polarizability for a two-dimensional metal on a model metallic substrate, which quantitatively captures the evolution of the dielectric properties of borophene as a function of metal-borophene distance. Applying this model to a series of metallic substrates, we show that maximizing the plasmon energy detuning between borophene and substrate is the key material descriptor for plasmonic performance.

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KW - electrodynamics

KW - plasmons

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Microscopic Theory of Plasmons in Substrate-Supported Borophene

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