Following its synthesis, borophene has drawn noticeable attention due to its remarkable intrinsic properties. Understanding and modifying these properties are crucial for implementation of borophene in high-technological applications. In this study, we employed ab initio techniques to examine the variation of the optoelectronic properties of buckled borophene by strain and surface functionalization. We find that the optical response can be tuned by applying compressive/tensile strain and covering the surface with hydrogen and fluorine atoms. It is shown that the variations in optical properties can be correlated with structural deformations and modifications in the electronic band structure. Revealing the tunability of the optical response of borophene can pave the way for its potential uses in various optoelectronic devices.
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.
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