Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Phase stability and interlayer interaction of blue phosphorene

Journal Article · · Physical Review B
; ; ; ; ; ;
n this work, we study the interlayer interactions between sheets of blue phosphorus with quantum Monte Carlo (QMC) methods. 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. It is strongly suggested that these considerations are important and quite general in the modeling of two-dimensional phosphorus allotropes.
Research Organization:
Argonne National Laboratory (ANL)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
DOE Contract Number:
AC02-06CH11357
OSTI ID:
1477733
Journal Information:
Physical Review B, Journal Name: Physical Review B Journal Issue: 8 Vol. 98; ISSN 2469-9950; ISSN PRBMDO
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

References (42)

Efficient pseudopotentials for plane-wave calculations journal January 1991
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus text January 2015
Special points for Brillouin-zone integrations journal June 1976
Van der Waals Density Functional for General Geometries journal June 2004
Epitaxial Growth of Single Layer Blue Phosphorus: A New Phase of Two-Dimensional Phosphorus journal July 2016
Finite-Size Correction in Many-Body Electronic Structure Calculations journal March 2008
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus journal November 2015
Assessment of two hybrid van der Waals density functionals for covalent and non-covalent binding of molecules journal June 2017
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility journal March 2014
Semiconducting layered blue phosphorus: A computational study text January 2014
Semiconducting Layered Blue Phosphorus: A Computational Study journal May 2014
Higher-accuracy van der Waals density functional journal August 2010
Quantum dissipation driven by electron transfer within a single molecule investigated with atomic force microscopy journal March 2020
Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method journal June 2017
Direct observation of the layer-dependent electronic structure in phosphorene journal September 2016
Black phosphorus field-effect transistors journal March 2014
Finite-size correction in many-body electronic structure calculations text January 2007
Beyond the locality approximation in the standard diffusion Monte Carlo method journal October 2006
Hybrid algorithms in quantum Monte Carlo journal December 2012
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
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Diffusion quantum Monte Carlo study of martensitic phase transition energetics: The case of phosphorene journal September 2016
Phase Coexistence and Metal-Insulator Transition in Few-Layer Phosphorene: A Computational Study journal July 2014
Reptation Quantum Monte Carlo: A Method for Unbiased Ground-State Averages and Imaginary-Time Correlations journal June 1999
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids text January 2018
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions journal March 2007
Alleviation of the Fermion-sign problem by optimization of many-body wave functions text January 2006
Refinement of the crystal structure of black phosphorus journal October 1965
Growth of Quasi-Free-Standing Single-Layer Blue Phosphorus on Tellurium Monolayer Functionalized Au(111) journal April 2017
Squeezing lone pairs: The A 17 to A 7 pressure-induced phase transition in black phosphorus journal January 2012
Generalized Gradient Approximation Made Simple journal October 1996
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 journal April 2018
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material journal April 2016
Electric field induced gap modification in ultrathin blue phosphorus journal March 2015
Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials journal August 2015
Prediction of above 20 K superconductivity of blue phosphorus bilayer with metal intercalations journal July 2016
Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus journal June 2014
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981

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
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
Two-dimensional Blue-AsP monolayers with tunable direct band gap and ultrahigh carrier mobility show promising high-performance photovoltaic properties journal January 2019

Similar Records

Phase stability and interlayer interaction of blue phosphorene
Journal Article · Wed Aug 22 20:00:00 EDT 2018 · Physical Review B · OSTI ID:1467391
Metastable Metallic Phase of a Bilayer Blue Phosphorene Induced by Interlayer Bonding and Intralayer Charge Redistributions
Journal Article · Thu Nov 04 20:00:00 EDT 2021 · Journal of Physical Chemistry Letters · OSTI ID:1915454

Related Subjects