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

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.