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Title: 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:
 [1];  [1];  [1];  [2];  [2];  [3];  [4]
  1. Konkuk Univ., Seoul (Korea). Dept. of Physics
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). HEDP Theory Dept.
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Computational Science Division
  4. 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) (SC-22); 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. doi: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. doi: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 = {2018},
month = {8}
}

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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
  • DOI: 10.1103/PhysRevLett.77.3865

Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials
journal, August 2015


Nonlocal van der Waals density functional made simple and efficient
journal, January 2013


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
  • DOI: 10.1021/acs.jpclett.6b00219

Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus
journal, June 2014


Growth of Quasi-Free-Standing Single-Layer Blue Phosphorus on Tellurium Monolayer Functionalized Au(111)
journal, April 2017


Higher-accuracy van der Waals density functional
journal, August 2010


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
  • DOI: 10.1103/PhysRevB.13.5188

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
  • DOI: 10.1088/0953-8984/21/39/395502

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
  • DOI: 10.1063/1.4986522

Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method
journal, June 2017


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
  • DOI: 10.1063/1.4962759

Hybrid algorithms in quantum Monte Carlo
journal, December 2012


The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
journal, November 2015


Electric field induced gap modification in ultrathin blue phosphorus
journal, March 2015


Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009


Prediction of above 20 K superconductivity of blue phosphorus bilayer with metal intercalations
journal, July 2016


Squeezing lone pairs: The A 17 to A 7 pressure-induced phase transition in black phosphorus
journal, January 2012


Direct observation of the layer-dependent electronic structure in phosphorene
journal, September 2016


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
  • DOI: 10.1021/nn501226z

Phase Coexistence and Metal-Insulator Transition in Few-Layer Phosphorene: A Computational Study
journal, July 2014


Semiconducting Layered Blue Phosphorus: A Computational Study
journal, May 2014


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
  • DOI: 10.1088/1361-648X/aab9c3

Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions
journal, March 2007


Black phosphorus field-effect transistors
journal, March 2014


Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material
journal, April 2016


Refinement of the crystal structure of black phosphorus
journal, October 1965


Epitaxial Growth of Single Layer Blue Phosphorus: A New Phase of Two-Dimensional Phosphorus
journal, July 2016


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
  • DOI: 10.1063/1.3382344

Beyond the locality approximation in the standard diffusion Monte Carlo method
journal, October 2006


Efficient pseudopotentials for plane-wave calculations
journal, January 1991