Issue 23, 2017, Issue in Progress

A first principles study of the interaction between two-dimensional black phosphorus and Al2O3 dielectric

Abstract

The chemical degradation of exfoliated black phosphorus (BP) when exposed to ambient conditions can be effectively suppressed via the deposition of Al2O3 dielectric on the BP surface. A good understanding of the interactions between the BP layer and Al2O3 dielectric is important for practical device applications. In the presented paper, first principles calculations have been performed to study the structural, energetic, and electronic properties of BP on an Al-terminated and hydroxylated Al2O3 (0001) surface. Our calculations indicate the band gap of monolayer BP is enlarged by about 160 meV and 92 meV after the deposition respectively of an Al-terminated and hydroxylated Al2O3 surface, which is mainly due to interlayer charge transfer between the BP and Al2O3 surfaces. However, this trend for increasing band gap is inverted upon increasing the number of BP layers. Besides, the valence-band offset of a few-layer (2–4 layer) BP/Al2O3 system is about 0.5–0.9 eV larger than that of a monolayer BP/Al2O3 system, which is more suitable for creating an injection barrier. Moreover, the band gaps of BP/Al2O3 systems could be tuned using an external electric field for practical applications.

Graphical abstract: A first principles study of the interaction between two-dimensional black phosphorus and Al2O3 dielectric

Article information

Article type
Paper
Submitted
24 Nov 2016
Accepted
13 Feb 2017
First published
01 Mar 2017
This article is Open Access
Creative Commons BY license

RSC Adv., 2017,7, 13777-13783

A first principles study of the interaction between two-dimensional black phosphorus and Al2O3 dielectric

J. Sun, N. Lin, C. Tang, H. Ren and X. Zhao, RSC Adv., 2017, 7, 13777 DOI: 10.1039/C6RA27271A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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