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Title: Phase stability and interlayer interaction of blue phosphorene

Journal Article · · Physical Review B
 [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
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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.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC04-94AL85000; NA0003525
OSTI ID:
1467391
Alternate ID(s):
OSTI ID: 1466416
Report Number(s):
SAND-2018-4318J; PRBMDO; 662697
Journal Information:
Physical Review B, Vol. 98, Issue 8; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 17 works
Citation information provided by
Web of Science

References (39)

Generalized Gradient Approximation Made Simple journal October 1996
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
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
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules journal June 2017
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
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
Van der Waals Density Functional for General Geometries journal June 2004
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
Phase Coexistence and Metal-Insulator Transition in Few-Layer Phosphorene: A Computational Study journal July 2014
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
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
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
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
Beyond the locality approximation in the standard diffusion Monte Carlo method journal October 2006
Efficient pseudopotentials for plane-wave calculations journal January 1991
Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy journal March 2020
Finite-size correction in many-body electronic structure calculations text January 2007
Semiconducting layered blue phosphorus: A computational study text January 2014
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus text January 2015
Direct Observation of Layer-Dependent Electronic Structure in Phosphorene text January 2016
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids text January 2018
Alleviation of the Fermion-sign problem by optimization of many-body wave functions text January 2006

Cited By (4)

A promising blue phosphorene/C 2 N van der Waals type-II heterojunction as a solar photocatalyst: a first-principles study journal January 2020
Two-dimensional Blue-AsP monolayers with tunable direct band gap and ultrahigh carrier mobility show promising high-performance photovoltaic properties journal January 2019
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias journal October 2019
Diffusion Monte Carlo study of O 2 adsorption on single layer graphene journal August 2019

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY