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 eV/atom to be created from its bulk structure, Hittorf's phosphorus, or a binding energy of 0.3-0.4 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.
Department of Physics and Astronomy, University College London , Gower Street, London WC1E 6BT, United Kingdom.|Department of Materials Science and Metallurgy, University of Cambridge , 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom.
Georg
G
Schusteritsch
Department of Physics and Astronomy, University College London , Gower Street, London WC1E 6BT, United Kingdom.|Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
Martin
M
Uhrin
Department of Physics and Astronomy, University College London , Gower Street, London WC1E 6BT, United Kingdom.|Department of Materials Science and Metallurgy, University of Cambridge , 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom.|Advanced Institute for Materials Research, Tohoku University , 2-1-1 Katahira, Aoba, Sendai, 980-8577, Japan.
Chris J
CJ
Pickard
Violet Hittorf’s phosphorus; band gap; density functional theory; mobility; phosphorene; single-layered phosphorus