Theoretical overview of black phosphorus

Andrey Chaves, Wei Ji, Jesse Maassen, Traian Dumitrica, Tony Low

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Citations (Scopus)

Abstract

In this chapter, we discuss the electronic and optoelectronic properties of few-layer BP, a layered semiconductor that can be exfoliated from bulk black phosphorus (BP), the most stable allotrope of phosphorus [1, 2, 3]. Just like graphite, this elemental layered material is composed of layers of atoms organized in a stable linked-rings structure, where the layers are held together by weak van der Waals forces, which facilitates its exfoliation into few-layers form from its bulk parent. However, the atomic rings in black-phosphorus layers exhibit a puckered structure, resulting in the opening of a gap in its electronic spectrum and yielding strongly anisotropic in-plane properties, such as angle-dependent electrical and thermal conductivities, as well as excitonic polarization. Moreover, the observed high carrier mobilities of ≈1000cm2/Vs along its light effective mass direction makes it promising for electronic applications [4, 5, 6, 8]. In fact, the unique crystal structure and anisotropic properties of bulk BP has drawn attention to this material for decades, from the 1950s to the 1980s [2]. Interest on this material has been renewed since 2014, when its exfoliation into few-layers was first demonstrated [4, 5, 6, 7, 8], allowing for its fabrication as an atomically thin semiconductor, whose optical band gap and electronic properties are controllable by the number of layers. For instance, the optical band gap of BP is found to range from 0.3 eV, in bulk BP, to ≈1.6eV, in monolayer BP [1, 2, 7, 9, 10], making it a promising material for optoelectronics across a wide spectrum [11, 12, 13, 14, 15]. In what follows, we discuss the theory of the electronic band structure, the optical, electronic, thermal and mechanical properties of monolayer to few-layer black-phosphorus. Crystal and Electronic Band Structures The crystal structure of bulk BP is shown in Fig. 21.1(a) along with the first Brillouin zone schemes of bulk and monolayer BP in Fig. 21.1(b), where high-symmetry points are highlighted. Their two main in-plane directions, namely, zig-zag and armchair, are labeled. Bulk and monolayer BP have a base-centered orthorhombic [Cmce space group (No. 64)] and simple orthorhombic [Pmna space group (No. 53)] crystal structures [16], respectively, both with four P atoms per primitive cell.

Original languageEnglish (US)
Title of host publication2D Materials
Subtitle of host publicationProperties and Devices
PublisherCambridge University Press
Pages381-412
Number of pages32
ISBN (Electronic)9781316681619
ISBN (Print)9781107163713
DOIs
StatePublished - Jan 1 2017

Fingerprint

Phosphorus
Monolayers
Crystal structure
Optical band gaps
Electronic properties
Optoelectronic devices
Band structure
Atoms
Van der Waals forces
Graphite
Carrier mobility
Thermal conductivity
Thermodynamic properties
Optical properties
Polarization
Semiconductor materials
Fabrication
Mechanical properties
Crystals

Cite this

Chaves, A., Ji, W., Maassen, J., Dumitrica, T., & Low, T. (2017). Theoretical overview of black phosphorus. In 2D Materials: Properties and Devices (pp. 381-412). Cambridge University Press. https://doi.org/10.1017/9781316681619.022

Theoretical overview of black phosphorus. / Chaves, Andrey; Ji, Wei; Maassen, Jesse; Dumitrica, Traian; Low, Tony.

2D Materials: Properties and Devices. Cambridge University Press, 2017. p. 381-412.

Research output: Chapter in Book/Report/Conference proceedingChapter

Chaves, A, Ji, W, Maassen, J, Dumitrica, T & Low, T 2017, Theoretical overview of black phosphorus. in 2D Materials: Properties and Devices. Cambridge University Press, pp. 381-412. https://doi.org/10.1017/9781316681619.022
Chaves A, Ji W, Maassen J, Dumitrica T, Low T. Theoretical overview of black phosphorus. In 2D Materials: Properties and Devices. Cambridge University Press. 2017. p. 381-412 https://doi.org/10.1017/9781316681619.022
Chaves, Andrey ; Ji, Wei ; Maassen, Jesse ; Dumitrica, Traian ; Low, Tony. / Theoretical overview of black phosphorus. 2D Materials: Properties and Devices. Cambridge University Press, 2017. pp. 381-412
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