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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
+ Show Author Affiliations
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 Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC04-94AL85000; NA0003525
OSTI ID:
1467391
Alternate ID(s):
OSTI ID: 1466416
OSTI ID: 1477733
Report Number(s):
SAND--2018-4318J; 662697
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)Copyright Statement
Country of Publication:
United States
Language:
English

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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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