A first principles study of the interaction between two-dimensional black phosphorus and Al2O3 dielectric. Issue 23 (1st March 2017)

• Record Type: Journal Article
• Authors: Sun, Jie; Lin, Na; Tang, Cheng; Ren, Hao; Zhao, Xian
• Is Part Of: RSC advances. Volume 7:Issue 23(2017)
• Page Start: 13777
• Page End: 13783
• Publication Date: 2017-03-01
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c6ra27271a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : First principles calculations have been performed to study the structural, energetic, and electronic properties of BP on Al-terminated and hydroxylated Al2 O3 (0001) surfaces. Abstract : The chemical degradation of exfoliated black phosphorus (BP) when exposed to ambient conditions can be effectively suppressed via the deposition of Al2 O3 dielectric on the BP surface. A good understanding of the interactions between the BP layer and Al2 O3 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 Al2 O3 (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 Al2 O3 surface, which is mainly due to interlayer charge transfer between the BP and Al2 O3 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/Al2 O3 system is about 0.5–0.9 eV larger than that of a monolayer BP/Al2 O3 system, which is more suitable for creating an injection barrier. Moreover, the band gaps of BP/Al2 O3 systems could be tuned using an external electric field for practical applications.