期刊
NANO LETTERS
卷 15, 期 12, 页码 8170-8175出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.nanolett.5b03615
关键词
Phosphorus; phosphorene; ab initio; interlayer interaction
类别
资金
- Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program [CPH103]
- Office of Basic Energy Sciences (BES), Department of Energy (DOE)
- National Science Foundation [EEC-0832785]
- NSF/AFOSR EFRI 2-DARE [EFMA-1433459]
- U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
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 socalled 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. These findings confirm the necessity of more sophisticated treatment of nonlocal electron correlation in total energy calculations.
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