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

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.
 [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:
Grant/Contract Number:
AC05-00OR22725; AC04-94AL85000
Published Article
Journal Name:
Nano Letters
Additional Journal Information:
Journal Volume: 15; Journal Issue: 12; Journal ID: ISSN 1530-6984
American Chemical Society
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)
Country of Publication:
United States
36 MATERIALS SCIENCE; ab initio; interlayer interaction; phosphorene; phosphorus
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1265952