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Band-edge Engineering via Molecule Intercalation: A New Strategy to Improve Stability of Few-layer Black Phosphorus

Abstract

The poor environmental stability of black phosphorous (BP) seriously limits its practical applications in (opto)electronics. Other than capping protective layers on the surface, herein we propose a new strategy to improve BP’s ambient stability by engineering the interlayer interaction. 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 H2 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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Publication details

The article was received on 22 Aug 2017, accepted on 09 Oct 2017 and first published on 09 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP05730J
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Band-edge Engineering via Molecule Intercalation: A New Strategy to Improve Stability of Few-layer Black Phosphorus

    Q. Zhou, Q. Li, S. Yuan, Q. Chen and J. Wang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP05730J

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