skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: The nature of the interlayer interaction in bulk and few-layer phosphorus

Abstract

Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.

Authors:
 [1];  [1];  [2];  [2];  [2]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Michigan State Univ., East Lansing, MI (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21)
OSTI Identifier:
1225116
Alternate Identifier(s):
OSTI ID: 1265952
Grant/Contract Number:  
AC05-00OR22725; AC04-94AL85000
Resource Type:
Published Article
Journal Name:
Nano Letters
Additional Journal Information:
Journal Volume: 15; Journal Issue: 12; Journal ID: ISSN 1530-6984
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ab initio; interlayer interaction; phosphorene; phosphorus

Citation Formats

Shulenburger, Luke, Baczewski, A. D., Zhu, Z., Guan, J., and Tomanek, David. The nature of the interlayer interaction in bulk and few-layer phosphorus. United States: N. p., 2015. Web. doi:10.1021/acs.nanolett.5b03615.
Shulenburger, Luke, Baczewski, A. D., Zhu, Z., Guan, J., & Tomanek, David. The nature of the interlayer interaction in bulk and few-layer phosphorus. United States. doi:10.1021/acs.nanolett.5b03615.
Shulenburger, Luke, Baczewski, A. D., Zhu, Z., Guan, J., and Tomanek, David. Mon . "The nature of the interlayer interaction in bulk and few-layer phosphorus". United States. doi:10.1021/acs.nanolett.5b03615.
@article{osti_1225116,
title = {The nature of the interlayer interaction in bulk and few-layer phosphorus},
author = {Shulenburger, Luke and Baczewski, A. D. and Zhu, Z. and Guan, J. and Tomanek, David},
abstractNote = {Sensitive dependence of the electronic structure on the number of layers in few-layer phosphorene raises a question about the true nature of the interlayer interaction in so-called van der Waals (vdW) solids . We performed quantum Monte Carlo calculations and found that the interlayer interaction in bulk black phosphorus and related few-layer phosphorene is associated with a significant charge redistribution that is incompatible with purely dispersive forces and not captured by density functional theory calculations with different vdW corrected functionals. Lastly, these findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.},
doi = {10.1021/acs.nanolett.5b03615},
journal = {Nano Letters},
number = 12,
volume = 15,
place = {United States},
year = {2015},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1021/acs.nanolett.5b03615

Citation Metrics:
Cited by: 64 works
Citation information provided by
Web of Science

Save / Share: