4.6 Article

Band-edge engineering via molecule intercalation: a new strategy to improve stability of few-layer black phosphorus

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 19, Issue 43, Pages 29232-29236

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp05730j

Keywords

-

Funding

  1. National Key Research and Development Program of China [2017YFA0204800]
  2. Natural Science Funds of China [21525311, 21373045, 11404056]
  3. Jiangsu 333 project [BRA2016353]
  4. Fundamental Research Funds for the Central Universities of China

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The poor environmental stability of black phosphorous (BP) seriously limits its practical applications in (opto)electronics. Other than capping protective layers on its surface, herein we propose a new strategy to improve BP's ambient stability by engineering the interlayer interactions. Our first-principles calculations demonstrate that enlarging the interlayer spacing can effectively shift the conduction band minimum down to suppress the generation of superoxide and the enlargement can be achieved by intercalating small molecules like H-2 and He into BP. Moreover, the molecule intercalated BP maintains high hole mobility, which makes it a better two-dimensional semiconductor for practical applications.

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