Electronic and optical properties of boron phosphide/blue phosphorus heterostructures

Abstract

The van der Waals (vdW) heterostructures are emerging as promising structures for future possible optoelectronic devices. Motivated by the recent studies on vdW heterostructures with their fascinating physical properties, we investigate the electronic and optical properties of boron phosphide/blue phosphorus heterostructures in the framework of density functional theory (DFT) and tight-binding (TB) approximations. We analyze the variation of the energy band gap, the characteristics of the energy band diagram, charge redistribution by stacking and the electrostatic potential along the perpendicular direction. The dynamical stability of these structures is ensured by the phonon spectra. We show that trilayer heterostructures of boron phosphide/bilayer blue phosphorus are in-direct band gap semiconductors while heterobilayers have a direct band gap at the K point. Moreover, we examine the optical properties of monolayer boron phosphide and heterostructures as part of DFT calculations. We conclude that the heterostructures have remarkable optical absorption over the UV range together with being transparent to the visible spectrum, and may be a prominent material for future optoelectronic devices.

Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

“…[52][53][54] The 2D heterostructures formed by BlueP can not only preserve its outstanding properties, but also extend their application. 7,[55][56][57] Graphene-like gallium nitride (g-GaN) is also considered to represent a new generation of 2D materials because of its remarkable properties. 50,58 Studies show that g-GaN has a stable 2D structure and an indirect bandgap, 59,60 and it can remain in high-temperature environments.…”

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“…Mogulkoc et al [13] studied the electronic and optical properties of phosphide/blue phosphorus heterostructures and suggested their applicability in new generation optoelectric devices due to their transparency to visible light and great absorption over the UV range. Sun et al [14] used density functional theory (DFT) to study the thermomechanical properties of black and blue phosphorus.…”

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