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:
-
- 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}
}
Web of Science
Figures / Tables:

Works referenced in this record:
Synthesis of Atomically Thin Boron Films on Copper Foils
journal, October 2015
- Tai, Guoan; Hu, Tingsong; Zhou, Yungang
- Angewandte Chemie International Edition, Vol. 54, Issue 51
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
journal, December 2015
- Mannix, A. J.; Zhou, X. -F.; Kiraly, B.
- Science, Vol. 350, Issue 6267
Synthesis of borophene nanoribbons on Ag(110) surface
journal, July 2017
- Zhong, Qing; Kong, Longjuan; Gou, Jian
- Physical Review Materials, Vol. 1, Issue 2
Experimental realization of two-dimensional boron sheets
journal, March 2016
- Feng, Baojie; Zhang, Jin; Zhong, Qing
- Nature Chemistry, Vol. 8, Issue 6
Direct evidence of metallic bands in a monolayer boron sheet
journal, July 2016
- Feng, Baojie; Zhang, Jin; Liu, Ro-Ya
- Physical Review B, Vol. 94, Issue 4
Metastable phases of 2D boron sheets on Ag(1 1 1)
journal, January 2017
- Zhong, Qing; Zhang, Jin; Cheng, Peng
- Journal of Physics: Condensed Matter, Vol. 29, Issue 9
Self-assembly of electronically abrupt borophene/organic lateral heterostructures
journal, February 2017
- Liu, Xiaolong; Wei, Zonghui; Balla, Itamar
- Science Advances, Vol. 3, Issue 2
Two-Dimensional Boron Crystals: Structural Stability, Tunable Properties, Fabrications and Applications
journal, November 2016
- Sun, Xu; Liu, Xiaofei; Yin, Jun
- Advanced Functional Materials, Vol. 27, Issue 19
Fabrication of Multilayer Borophene on Insulator Structure
journal, August 2016
- Tsai, Hsu-Sheng; Hsiao, Ching-Hung; Lin, Yu-Pin
- Small, Vol. 12, Issue 38
Electronic and mechanical properties of planar and tubular boron structures
journal, July 2005
- Evans, M. H.; Joannopoulos, J. D.; Pantelides, S. T.
- Physical Review B, Vol. 72, Issue 4
Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties
journal, July 2006
- Kunstmann, Jens; Quandt, Alexander
- Physical Review B, Vol. 74, Issue 3
Novel Precursors for Boron Nanotubes: The Competition of Two-Center and Three-Center Bonding in Boron Sheets
journal, September 2007
- Tang, Hui; Ismail-Beigi, Sohrab
- Physical Review Letters, Vol. 99, Issue 11
Self-doping in boron sheets from first principles: A route to structural design of metal boride nanostructures
journal, October 2009
- Tang, Hui; Ismail-Beigi, Sohrab
- Physical Review B, Vol. 80, Issue 13
First-principles study of boron sheets and nanotubes
journal, September 2010
- Tang, Hui; Ismail-Beigi, Sohrab
- Physical Review B, Vol. 82, Issue 11
Electronic, vibrational, Raman, and scanning tunneling microscopy signatures of two-dimensional boron nanomaterials
journal, November 2016
- Massote, Daniel V. P.; Liang, Liangbo; Kharche, Neerav
- Physical Review B, Vol. 94, Issue 19
Thermomechanical analysis of two-dimensional boron monolayers
journal, April 2016
- Tsafack, Thierry; Yakobson, Boris I.
- Physical Review B, Vol. 93, Issue 16
First-principles study of thermal properties of borophene
journal, January 2016
- Sun, Hongyi; Li, Qingfang; Wan, X. G.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 22
Stability and strength of atomically thin borophene from first principles calculations
journal, March 2017
- Peng, Bo; Zhang, Hao; Shao, Hezhu
- Materials Research Letters, Vol. 5, Issue 6
The electronic, optical, and thermodynamic properties of borophene from first-principles calculations
journal, January 2016
- Peng, Bo; Zhang, Hao; Shao, Hezhu
- Journal of Materials Chemistry C, Vol. 4, Issue 16
Prediction of Two-Dimensional Phase of Boron with Anisotropic Electric Conductivity
journal, March 2017
- Cui, Zhi-Hao; Jimenez-Izal, Elisa; Alexandrova, Anastassia N.
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 6
Two-Dimensional Boron Monolayer Sheets
journal, July 2012
- Wu, Xiaojun; Dai, Jun; Zhao, Yu
- ACS Nano, Vol. 6, Issue 8
Can Two-Dimensional Boron Superconduct?
journal, March 2016
- Penev, Evgeni S.; Kutana, Alex; Yakobson, Boris I.
- Nano Letters, Vol. 16, Issue 4
Prediction of phonon-mediated superconductivity in borophene
journal, January 2017
- Gao, Miao; Li, Qi-Zhi; Yan, Xun-Wang
- Physical Review B, Vol. 95, Issue 2
Phonon-mediated superconductivity in borophenes
journal, June 2016
- Zhao, Yinchang; Zeng, Shuming; Ni, Jun
- Applied Physics Letters, Vol. 108, Issue 24
Suppressed superconductivity in substrate-supported β 12 borophene by tensile strain and electron doping
journal, February 2017
- Cheng, Cai; Sun, Jia-Tao; Liu, Hang
- 2D Materials, Vol. 4, Issue 2
Enhanced superconductivity by strain and carrier-doping in borophene: A first principles prediction
journal, September 2016
- Xiao, R. C.; Shao, D. F.; Lu, W. J.
- Applied Physics Letters, Vol. 109, Issue 12
Monolayer borophene electrode for effective elimination of both the Schottky barrier and strong electric field effect
journal, August 2016
- Liu, L. Z.; Xiong, S. J.; Wu, X. L.
- Applied Physics Letters, Vol. 109, Issue 6
Lattice thermal conductivity of borophene from first principle calculation
journal, April 2017
- Xiao, Huaping; Cao, Wei; Ouyang, Tao
- Scientific Reports, Vol. 7, Issue 1
Thermal properties of graphene and nanostructured carbon materials
journal, August 2011
- Balandin, Alexander A.
- Nature Materials, Vol. 10, Issue 8, p. 569-581
Fine-Tuning the Optoelectronic Properties of Freestanding Borophene by Strain
journal, November 2017
- Adamska, Lyudmyla; Sharifzadeh, Sahar
- ACS Omega, Vol. 2, Issue 11
Layered van der Waals crystals with hyperbolic light dispersion
journal, August 2017
- Gjerding, M. N.; Petersen, R.; Pedersen, T. G.
- Nature Communications, Vol. 8, Issue 1
Band structure engineered layered metals for low-loss plasmonics
journal, April 2017
- Gjerding, Morten N.; Pandey, Mohnish; Thygesen, Kristian S.
- Nature Communications, Vol. 8, Issue 1
Hamiltonian Optics of Hyperbolic Polaritons in Nanogranules
journal, June 2015
- Sun, Zhiyuan; Gutiérrez-Rubio, Á.; Basov, D. N.
- Nano Letters, Vol. 15, Issue 7
Efficiency of Launching Highly Confined Polaritons by Infrared Light Incident on a Hyperbolic Material
journal, August 2017
- Dai, Siyuan; Ma, Qiong; Yang, Yafang
- Nano Letters, Vol. 17, Issue 9
Graphene on hexagonal boron nitride as a tunable hyperbolic metamaterial
journal, June 2015
- Dai, S.; Ma, Q.; Liu, M. K.
- Nature Nanotechnology, Vol. 10, Issue 8
Black phosphorus plasmonics: anisotropic elliptical propagation and nonlocality-induced canalization
journal, September 2016
- Correas-Serrano, D.; Gomez-Diaz, J. S.; Melcon, A. Alvarez
- Journal of Optics, Vol. 18, Issue 10
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions
journal, February 2014
- Zhou, Xiang-Feng; Dong, Xiao; Oganov, Artem R.
- Physical Review Letters, Vol. 112, Issue 8
Physically founded phonon dispersions of few-layer materials and the case of borophene
journal, April 2016
- Carrete, Jesús; Li, Wu; Lindsay, Lucas
- Materials Research Letters, Vol. 4, Issue 4
Electronic properties of borophene
journal, June 2016
- Lopez-Bezanilla, Alejandro; Littlewood, Peter B.
- Physical Review B, Vol. 93, Issue 24
Hydrogenated borophene as a stable two-dimensional Dirac material with an ultrahigh Fermi velocity
journal, January 2016
- Xu, Li-Chun; Du, Aijun; Kou, Liangzhi
- Physical Chemistry Chemical Physics, Vol. 18, Issue 39
High anisotropy of fully hydrogenated borophene
journal, January 2016
- Wang, Zhiqiang; Lü, Tie-Yu; Wang, Hui-Qiong
- Physical Chemistry Chemical Physics, Vol. 18, Issue 46
New crystal structure prediction of fully hydrogenated borophene by first principles calculations
journal, April 2017
- Wang, Zhiqiang; Lü, Tie-Yu; Wang, Hui-Qiong
- Scientific Reports, Vol. 7, Issue 1
Auxetic and Ferroelastic Borophane: A Novel 2D Material with Negative Possion’s Ratio and Switchable Dirac Transport Channels
journal, November 2016
- Kou, Liangzhi; Ma, Yandong; Tang, Chun
- Nano Letters, Vol. 16, Issue 12
Low-dimensional boron: searching for Dirac materials
journal, May 2016
- Zhou, Xiang-Feng; Wang, Hui-Tian
- Advances in Physics: X, Vol. 1, Issue 3
Graphene-like Two-Dimensional Ionic Boron with Double Dirac Cones at Ambient Condition
journal, April 2016
- Ma, Fengxian; Jiao, Yalong; Gao, Guoping
- Nano Letters, Vol. 16, Issue 5
Electronic and optical properties of pristine and oxidized borophene
journal, October 2016
- Lherbier, Aurélien; Botello-Méndez, Andrés Rafael; Charlier, Jean-Christophe
- 2D Materials, Vol. 3, Issue 4
Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene
journal, October 2009
- Yang, Li; Deslippe, Jack; Park, Cheol-Hwan
- Physical Review Letters, Vol. 103, Issue 18
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Efficient pseudopotentials for plane-wave calculations
journal, January 1991
- Troullier, N.; Martins, José Luriaas
- Physical Review B, Vol. 43, Issue 3
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012
- Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.
- Computer Physics Communications, Vol. 183, Issue 6
EPW: A program for calculating the electron–phonon coupling using maximally localized Wannier functions
journal, December 2010
- Noffsinger, Jesse; Giustino, Feliciano; Malone, Brad D.
- Computer Physics Communications, Vol. 181, Issue 12, p. 2140-2148
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
journal, December 2016
- Poncé, S.; Margine, E. R.; Verdi, C.
- Computer Physics Communications, Vol. 209
BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis
journal, January 2014
- Pizzi, Giovanni; Volja, Dmitri; Kozinsky, Boris
- Computer Physics Communications, Vol. 185, Issue 1
Ab initio electronic relaxation times and transport in noble metals
journal, October 2016
- Mustafa, Jamal I.; Bernardi, Marco; Neaton, Jeffrey B.
- Physical Review B, Vol. 94, Issue 15
Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials
journal, July 2013
- Bernardi, Marco; Palummo, Maurizia; Grossman, Jeffrey C.
- Nano Letters, Vol. 13, Issue 8, p. 3664-3670
Optics of anisotropic layered media: A new 4 × 4 matrix algebra
journal, June 1980
- Yeh, Pochi
- Surface Science, Vol. 96, Issue 1-3
Substrate-Induced Nanoscale Undulations of Borophene on Silver
journal, September 2016
- Zhang, Zhuhua; Mannix, Andrew J.; Hu, Zhili
- Nano Letters, Vol. 16, Issue 10
FINDSYM : program for identifying the space-group symmetry of a crystal
journal, January 2005
- Stokes, Harold T.; Hatch, Dorian M.
- Journal of Applied Crystallography, Vol. 38, Issue 1
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986
- Hybertsen, Mark S.; Louie, Steven G.
- Physical Review B, Vol. 34, Issue 8, p. 5390-5413
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002
- Onida, Giovanni; Reining, Lucia; Rubio, Angel
- Reviews of Modern Physics, Vol. 74, Issue 2
Electron-phonon interaction using Wannier functions
journal, October 2007
- Giustino, Feliciano; Cohen, Marvin L.; Louie, Steven G.
- Physical Review B, Vol. 76, Issue 16
Screening and many-body effects in two-dimensional crystals: Monolayer
journal, June 2016
- Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G.
- Physical Review B, Vol. 93, Issue 23
Bound Excitons in Metallic Single-Walled Carbon Nanotubes
journal, June 2007
- Deslippe, Jack; Spataru, Catalin D.; Prendergast, David
- Nano Letters, Vol. 7, Issue 6
Observation of Excitons in One-Dimensional Metallic Single-Walled Carbon Nanotubes
journal, November 2007
- Wang, Feng; Cho, David J.; Kessler, Brian
- Physical Review Letters, Vol. 99, Issue 22
Quasiparticle Energies and Band Gaps in Graphene Nanoribbons
journal, November 2007
- Yang, Li; Park, Cheol-Hwan; Son, Young-Woo
- Physical Review Letters, Vol. 99, Issue 18
Ab Initio Many-Body Effects in Graphene
journal, November 2008
- Trevisanutto, Paolo E.; Giorgetti, Christine; Reining, Lucia
- Physical Review Letters, Vol. 101, Issue 22
First-Principles Study of Electron Linewidths in Graphene
journal, February 2009
- Park, Cheol-Hwan; Giustino, Feliciano; Spataru, Catalin D.
- Physical Review Letters, Vol. 102, Issue 7
Velocity Renormalization and Carrier Lifetime in Graphene from the Electron-Phonon Interaction
journal, August 2007
- Park, Cheol-Hwan; Giustino, Feliciano; Cohen, Marvin L.
- Physical Review Letters, Vol. 99, Issue 8
DFT study of optical properties of pure and doped graphene
journal, August 2014
- Rani, Pooja; Dubey, Girija S.; Jindal, V. K.
- Physica E: Low-dimensional Systems and Nanostructures, Vol. 62
Works referencing / citing this record:
Borophene as a prototype for synthetic 2D materials development
journal, June 2018
- Mannix, Andrew J.; Zhang, Zhuhua; Guisinger, Nathan P.
- Nature Nanotechnology, Vol. 13, Issue 6
First-principles calculations on the intrinsic resistivity of borophene: anisotropy and temperature dependence
journal, January 2019
- Liu, Zhe; Zhu, Mingfeng; Zheng, Yisong
- Journal of Materials Chemistry C, Vol. 7, Issue 4
Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene
journal, March 2018
- Zhang, Jin; Zhang, Jia; Zhou, Liujiang
- Angewandte Chemie, Vol. 130, Issue 17
Universal Scaling of Intrinsic Resistivity in Two-Dimensional Metallic Borophene
journal, March 2018
- Zhang, Jin; Zhang, Jia; Zhou, Liujiang
- Angewandte Chemie International Edition, Vol. 57, Issue 17
Semiconducting defect-free polymorph of borophene: Peierls distortion in two dimensions
journal, December 2018
- İpek, S.; Kilic, M. E.; Mogulkoc, A.
- Physical Review B, Vol. 98, Issue 24
Exciton-plasmon polariton coupling and hot carrier generation in two-dimensional SiB semiconductors: a first-principles study
journal, February 2020
- Ramazani, Ali; Shayeganfar, Farzaneh; Jalilian, Jaafar
- Nanophotonics, Vol. 9, Issue 2
Borophene Is a Promising 2D Allotropic Material for Biomedical Devices
journal, August 2019
- Tatullo, Marco; Zavan, Barbara; Genovese, Fabio
- Applied Sciences, Vol. 9, Issue 17
Boron Nanosheets for Efficient All‐Optical Modulation and Logic Operation
journal, May 2019
- Guo, Qiangbing; Wu, Kan; Shao, Zhengpeng
- Advanced Optical Materials
2D Boron Sheets: Structure, Growth, and Electronic and Thermal Transport Properties
journal, August 2019
- Li, Dengfeng; Gao, Junfeng; Cheng, Peng
- Advanced Functional Materials, Vol. 30, Issue 8
The Rise of 2D Photothermal Materials beyond Graphene for Clean Water Production
journal, January 2020
- Xie, Zhongjian; Duo, Yanhong; Lin, Zhitao
- Advanced Science, Vol. 7, Issue 5
Two dimensional boron nanosheets: synthesis, properties and applications
journal, January 2018
- Shang, Jing; Ma, Yandong; Gu, Yuantong
- Physical Chemistry Chemical Physics, Vol. 20, Issue 46
Solar‐Inspired Water Purification Based on Emerging 2D Materials: Status and Challenges
journal, January 2020
- Xie, Zhongjian; Peng, Ya-Pei; Yu, Li
- Solar RRL, Vol. 4, Issue 3
Figures / Tables found in this record: