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- W2796006913 abstract "Black phosphorus (α-P), a new member of two-dimensional (2D) materials, which has the common advantages of graphene and transition metal dichalcogenides (TMDs), is of great concern. Based on the studies of black phosphorus, three new monolayer phosphorene polymorphs (e-P, ζ-P, and θ-P) have been predicted recently, which greatly enrich the phosphorene structures. Three new monolayer phosphorene polymorphs, composed of P4 square units (e-P, ζ-P) or P5 pentagon units (θ-P), all exhibit buckled honeycomb lattices akin to black phosphorus. Remarkably, the θ-P is equally stable as the black phosphorus, and more stable than the other two new phosphorene polymorphs. In this paper, electronic structures and optical properties of monolayer black phosphorus (α-P) and three new monolayer phosphorene polymorphs (e-P, ζ-P and θ-P) have been investigated based on the first-principles density functional theory (DFT). In comparison with Perdew-Burke-Ernzerh of generalized gradient approximation (GGA-PBE) with ultra-soft pseudopotential, hybrid density functional (HSE06) with norm-conserving pseudopotential is selected for subsequent calculation, because it is closer to experimental data. The calculation results show that, α-P and e-P are direct semiconductors with band gaps of 1.542 and 0.973 eV, respectively. ζ-P and θ-P are indirect semiconductors with band gaps of 1.874 and 1.772 eV, respectively. Based on the electronic properties, the optical properties are discussed in detail. It is found that α-P and three new monolayer phosphorene polymorphs have good permeability in the whole infrared and visible region, which means that they can be used as optical transparent materials. Moreover, the peaks of reflectance and absorption spectra are in the ultraviolet region, indicating that they can be used as ultraviolet protection materials or ultraviolet detection equipment. This research is aimed at enhancing the understanding of the photoelectric properties of α-P and three new monolayer phosphorene polymorphs, and providing an useful theoretical basis for the practical application as photoelectric materials." @default.
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- W2796006913 date "2018-04-09" @default.
- W2796006913 modified "2023-09-26" @default.
- W2796006913 title "First-principles studies electronic structures and opticalproperties of four new phosphorene polymorphs" @default.
- W2796006913 doi "https://doi.org/10.1360/sspma2017-00356" @default.
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