Single-Layered Hittorf's Phosphorus: A Wide-Bandgap High Mobility 2D Material

Abstract

We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed single-layered phosphorus structures. It requires only a small energetic cost of approximately $0.04\text{eV/atom}$ to be created from its bulk structure, Hittorf's phosphorus, or a binding energy of $0.3-0.4{\text{J/m}}^2$ per layer, suggesting the possibility of exfoliation in experiments. We find single-layered Hittorf's phosphorus to be a wide band gap semiconductor with a direct band gap of approximately $2.5$~eV and our calculations show it is expected to have a high and highly anisotropic hole mobility with an upper bound lying between $3000-7000$~cm${}^2$V${}^{-1}$s${}^{-1}$. These combined properties make single-layered Hittorf's phosphorus a very good candidate for future applications in a wide variety of technologies, in particular for high frequency electronics, and optoelectronic devices operating in the low wavelength blue color range.

17 pages, 3 figures

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• Two dimensional silicon chalcogenides with high carrier mobility for photocatalytic water splitting
• $\mathrm{Tl}{\mathrm{P}}_5$: An unexplored direct band gap 2D semiconductor with ultra-high carrier mobility
• Superior mechanical flexibility and strained-engineered direct-indirect band gap transition of green phosphorene
• Revealing and exploiting hierarchical material structure through complex atomic networks
• New allotropes of phosphorene with remarkable stability and intrinsic piezoelectricity
• Type-II Red Phosphorus: Wavy Packing of Twisted Pentagonal Tubes
• Bound excitons and bandgap engineering in violet phosphorus
• Quantum confinement and edge effects on electronic properties of zigzag green phosphorene nanoribbons
• Anisotropy engineering edge magnetism in zigzag honeycomb nanoribbons