Theoretical predictions on the electronic structure and charge carrier mobility in 2D Phosphorus sheets

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Abstract
We have investigated the electronic structure and carrier mobility of four types of phosphorous monolayer sheet (α-P, β-P,γ-P and δ-P) using density functional theory combined with Boltzmann transport method and relaxation time approximation. It is shown that α-P, β-P and γ-P are indirect gap semiconductors, while δ-P is a direct one. All four sheets have ultrahigh carrier mobility and show anisotropy in-plane. The highest mobility value is ~3 × 105 cm2V−1s−1, which is comparable to that of graphene. Because of the huge difference between the hole and electron mobilities, α-P, γ-P and δ-P sheets can be considered as n-type semiconductors and β-P sheet can be considered as a p-type semiconductor. Our results suggest that phosphorous monolayer sheets can be considered as a new type of two dimensional materials for applications in optoelectronics and nanoelectronic devices.

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