Novel phosphorus-based 2D allotropes with ultra-high mobility

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Department of Physics


Electronic structure calculations based on density functional theory were performed to investigate structural, mechanical, and electronic properties of phosphorene-based large honeycomb dumbbell (LHD) hybrid structures and a new phosphorene allotrope, referred to as ψ″-P. The LHD hybrids (i.e., X6P4; X being C or Si or Ge or Sn) and ψ″-P have significantly higher bandgaps than the corresponding pristine LHD structures, except the case of C6P4, which is metallic. ψ″-P is found to be a highly flexible p-type material which shows strain-engineered photocatalytic activity in a highly alkaline medium. The carrier mobility of the considered systems is as high as 105 cm2 V-1 s-1 (specifically the electron mobility of LHD structures). The calculated STM images display the surface morphologies of the LHD hybrids and ψ″-P. The predicted phosphorus-based 2D structures with novel electronic properties may be candidate materials for nanoscale devices.

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© 2020 IOP Publishing Ltd. Publisher’s version of record: https://doi.org/10.1088/1361-6528/ab8cf1

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