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

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Schusteritsch, Georg 
Uhrin, Martin 
Pickard, Chris J 


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^2V^−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.



violet Hittorf’s phosphorus, single-layered phosphorus, phosphorene, band gap, mobility, density functional theory

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Nano Letters

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American Chemical Society
Engineering and Physical Sciences Research Council (EP/J010863/2)
Engineering and Physical Sciences Research Council (EP/K014560/1)
This work was supported in part by the EPSRC Grant EP/G007489/2 and EP/J010863/2. C. J. P. is supported by the Royal Society through a Royal Society Wolfson Research Merit award. All data supporting this study are provided as Supplemental Material accompanying this paper. Computational resources from the University College London and London Centre for Nanotechnology Computing Services as well as Archer as part of the UKCP consortium (EPSRC Grant EP/K013688/1) are gratefully acknowledged. This work was also partly performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service (, provided by Dell Inc. using Strategic Research Infrastructure Funding from the Higher Education Funding Council for England and funding from the Science and Technology Facilities Council.