Phase stability and interlayer interaction of blue phosphorene
Abstract
In this work, we study the interlayer interactions between sheets of blue phosphorus with quantum Monte Carlo (QMC) methods. Here, we find that as previously observed in black phosphorus, interlayer binding of blue phosphorus cannot be described by van der Waals (vdW) interactions alone within the density functional theory framework. Specifically, while some vdW density functionals produced reasonable binding curves, none of them could provide a correct, even qualitatively, description of charge redistribution due to interlayer binding. We also show that small systematic errors in common practice QMC calculations, such as the choice of optimized geometry and finite-size corrections, are non-negligible given the energy and length scales of this problem. We mitigate some of the major sources of error and report QMC-optimized lattice constant, stacking, and interlayer binding energy for blue phosphorus. Finally, it is strongly suggested that these considerations are important and quite general in the modeling of two-dimensional phosphorus allotropes.
- Authors:
-
- Konkuk Univ., Seoul (Korea). Dept. of Physics
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). HEDP Theory Dept.
- Argonne National Lab. (ANL), Argonne, IL (United States). Computational Science Division
- Argonne National Lab. (ANL), Argonne, IL (United States). Computational Science Division and Leadership Computing Facility
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1467391
- Alternate Identifier(s):
- OSTI ID: 1466416
- Report Number(s):
- SAND-2018-4318J
Journal ID: ISSN 2469-9950; PRBMDO; 662697
- Grant/Contract Number:
- AC04-94AL85000; NA0003525
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 98; Journal Issue: 8; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Ahn, Jeonghwan, Hong, Iuegyun, Kwon, Yongkyung, Clay, Raymond C., Shulenburger, Luke, Shin, Hyeondeok, and Benali, Anouar. Phase stability and interlayer interaction of blue phosphorene. United States: N. p., 2018.
Web. doi:10.1103/PhysRevB.98.085429.
Ahn, Jeonghwan, Hong, Iuegyun, Kwon, Yongkyung, Clay, Raymond C., Shulenburger, Luke, Shin, Hyeondeok, & Benali, Anouar. Phase stability and interlayer interaction of blue phosphorene. United States. https://doi.org/10.1103/PhysRevB.98.085429
Ahn, Jeonghwan, Hong, Iuegyun, Kwon, Yongkyung, Clay, Raymond C., Shulenburger, Luke, Shin, Hyeondeok, and Benali, Anouar. Thu .
"Phase stability and interlayer interaction of blue phosphorene". United States. https://doi.org/10.1103/PhysRevB.98.085429. https://www.osti.gov/servlets/purl/1467391.
@article{osti_1467391,
title = {Phase stability and interlayer interaction of blue phosphorene},
author = {Ahn, Jeonghwan and Hong, Iuegyun and Kwon, Yongkyung and Clay, Raymond C. and Shulenburger, Luke and Shin, Hyeondeok and Benali, Anouar},
abstractNote = {In this work, we study the interlayer interactions between sheets of blue phosphorus with quantum Monte Carlo (QMC) methods. Here, we find that as previously observed in black phosphorus, interlayer binding of blue phosphorus cannot be described by van der Waals (vdW) interactions alone within the density functional theory framework. Specifically, while some vdW density functionals produced reasonable binding curves, none of them could provide a correct, even qualitatively, description of charge redistribution due to interlayer binding. We also show that small systematic errors in common practice QMC calculations, such as the choice of optimized geometry and finite-size corrections, are non-negligible given the energy and length scales of this problem. We mitigate some of the major sources of error and report QMC-optimized lattice constant, stacking, and interlayer binding energy for blue phosphorus. Finally, it is strongly suggested that these considerations are important and quite general in the modeling of two-dimensional phosphorus allotropes.},
doi = {10.1103/PhysRevB.98.085429},
journal = {Physical Review B},
number = 8,
volume = 98,
place = {United States},
year = {Thu Aug 23 00:00:00 EDT 2018},
month = {Thu Aug 23 00:00:00 EDT 2018}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 17 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials
journal, August 2015
- Choi, Jin-Ho; Cui, Ping; Lan, Haiping
- Physical Review Letters, Vol. 115, Issue 6
Nonlocal van der Waals density functional made simple and efficient
journal, January 2013
- Sabatini, Riccardo; Gorni, Tommaso; de Gironcoli, Stefano
- Physical Review B, Vol. 87, Issue 4
Pseudo-Jahn–Teller Distortion in Two-Dimensional Phosphorus: Origin of Black and Blue Phases of Phosphorene and Band Gap Modulation by Molecular Charge Transfer
journal, March 2016
- Chowdhury, Chandra; Jahiruddin, Sheik; Datta, Ayan
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 7
Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus
journal, June 2014
- Tran, Vy; Soklaski, Ryan; Liang, Yufeng
- Physical Review B, Vol. 89, Issue 23
Growth of Quasi-Free-Standing Single-Layer Blue Phosphorus on Tellurium Monolayer Functionalized Au(111)
journal, April 2017
- Gu, Chengding; Zhao, Songtao; Zhang, Jia Lin
- ACS Nano, Vol. 11, Issue 5
Higher-accuracy van der Waals density functional
journal, August 2010
- Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu
- Physical Review B, Vol. 82, Issue 8
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
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
Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules
journal, June 2017
- Berland, Kristian; Jiao, Yang; Lee, Jung-Hoon
- The Journal of Chemical Physics, Vol. 146, Issue 23
Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method
journal, June 2017
- Aykol, Muratahan; Doak, Jeff W.; Wolverton, C.
- Physical Review B, Vol. 95, Issue 21
Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene
journal, September 2016
- Reeves, Kyle G.; Yao, Yi; Kanai, Yosuke
- The Journal of Chemical Physics, Vol. 145, Issue 12
Hybrid algorithms in quantum Monte Carlo
journal, December 2012
- Kim, Jeongnim; Esler, Kenneth P.; McMinis, Jeremy
- Journal of Physics: Conference Series, Vol. 402
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
journal, November 2015
- Shulenburger, L.; Baczewski, A. D.; Zhu, Z.
- Nano Letters, Vol. 15, Issue 12
Electric field induced gap modification in ultrathin blue phosphorus
journal, March 2015
- Ghosh, Barun; Nahas, Suhas; Bhowmick, Somnath
- Physical Review B, Vol. 91, Issue 11
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009
- Tkatchenko, Alexandre; Scheffler, Matthias
- Physical Review Letters, Vol. 102, Issue 7
Prediction of above 20 K superconductivity of blue phosphorus bilayer with metal intercalations
journal, July 2016
- Zhang, Jun-Jie; Dong, Shuai
- 2D Materials, Vol. 3, Issue 3
Van der Waals Density Functional for General Geometries
journal, June 2004
- Dion, M.; Rydberg, H.; Schröder, E.
- Physical Review Letters, Vol. 92, Issue 24
Squeezing lone pairs: The 17 to 7 pressure-induced phase transition in black phosphorus
journal, January 2012
- Boulfelfel, Salah Eddine; Seifert, Gotthard; Grin, Yuri
- Physical Review B, Vol. 85, Issue 1
Direct observation of the layer-dependent electronic structure in phosphorene
journal, September 2016
- Li, Likai; Kim, Jonghwan; Jin, Chenhao
- Nature Nanotechnology, Vol. 12, Issue 1
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
journal, March 2014
- Liu, Han; Neal, Adam T.; Zhu, Zhen
- ACS Nano, Vol. 8, Issue 4
Phase Coexistence and Metal-Insulator Transition in Few-Layer Phosphorene: A Computational Study
journal, July 2014
- Guan, Jie; Zhu, Zhen; Tománek, David
- Physical Review Letters, Vol. 113, Issue 4
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Semiconducting Layered Blue Phosphorus: A Computational Study
journal, May 2014
- Zhu, Zhen; Tománek, David
- Physical Review Letters, Vol. 112, Issue 17
QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
journal, April 2018
- Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D.
- Journal of Physics: Condensed Matter, Vol. 30, Issue 19
Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions
journal, March 2007
- Umrigar, C. J.; Toulouse, Julien; Filippi, Claudia
- Physical Review Letters, Vol. 98, Issue 11
Black phosphorus field-effect transistors
journal, March 2014
- Li, Likai; Yu, Yijun; Ye, Guo Jun
- Nature Nanotechnology, Vol. 9, Issue 5
Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material
journal, April 2016
- Schusteritsch, Georg; Uhrin, Martin; Pickard, Chris J.
- Nano Letters, Vol. 16, Issue 5
Epitaxial Growth of Single Layer Blue Phosphorus: A New Phase of Two-Dimensional Phosphorus
journal, July 2016
- Zhang, Jia Lin; Zhao, Songtao; Han, Cheng
- Nano Letters, Vol. 16, Issue 8
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010
- Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
- The Journal of Chemical Physics, Vol. 132, Issue 15
Beyond the locality approximation in the standard diffusion Monte Carlo method
journal, October 2006
- Casula, Michele
- Physical Review B, Vol. 74, Issue 16
Efficient pseudopotentials for plane-wave calculations
journal, January 1991
- Troullier, N.; Martins, José Luriaas
- Physical Review B, Vol. 43, Issue 3
Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy
journal, March 2020
- Berger, Jan; Ondráček, Martin; Stetsovych, Oleksandr
- Nature Communications, Vol. 11, Issue 1
Finite-size correction in many-body electronic structure calculations
text, January 2007
- Kwee, Hendra; Zhang, Shiwei; Krakauer, Henry
- arXiv
Semiconducting layered blue phosphorus: A computational study
text, January 2014
- Zhu, Zhen; Tomanek, David
- arXiv
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
text, January 2015
- Shulenburger, Luke; Baczewski, Andrew D.; Zhu, Zhen
- arXiv
Direct Observation of Layer-Dependent Electronic Structure in Phosphorene
text, January 2016
- Li, Likai; Kim, Jonghwan; Jin, Chenhao
- arXiv
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
text, January 2018
- Kim, Jeongnim; Baczewski, Andrew; Beaudet, Todd D.
- arXiv
Alleviation of the Fermion-sign problem by optimization of many-body wave functions
text, January 2006
- Umrigar, C. J.; Toulouse, Julien; Filippi, Claudia
- arXiv
Works referencing / citing this record:
A promising blue phosphorene/C 2 N van der Waals type-II heterojunction as a solar photocatalyst: a first-principles study
journal, January 2020
- Li, Chong; Xu, Ying; Sheng, Wei
- Physical Chemistry Chemical Physics, Vol. 22, Issue 2
Two-dimensional Blue-AsP monolayers with tunable direct band gap and ultrahigh carrier mobility show promising high-performance photovoltaic properties
journal, January 2019
- Cai, Xinyong; Chen, Yuanzheng; Sun, Bai
- Nanoscale, Vol. 11, Issue 17
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias
journal, October 2019
- Zen, Andrea; Brandenburg, Jan Gerit; Michaelides, Angelos
- The Journal of Chemical Physics, Vol. 151, Issue 13
Diffusion Monte Carlo study of adsorption on single layer graphene
journal, August 2019
- Shin, Hyeondeok; Luo, Ye; Benali, Anouar
- Physical Review B, Vol. 100, Issue 7