Novel Phosphorus Based 2D Allotropes with Ultra High Mobility.
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Abstract
Electronic structure calculations based on density functional theory were performed to investigate structural, mechanical and electronic properties of the 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/Si/Ge/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 highly flexible p-type material which shows strain-engineered photocatalytic activity in a highly alkaline medium. Moreover, the carrier mobility of the considered systems comes out to be as high as 105 cm2V-1s-1 (Specifically the electron mobility of LHD structures). The calculated STM images display the surface morphologies of LHD hybrids and ψ"-P. It is expected that the predicted phosphorous-based 2D structures with novel electronic properties can be candidate materials for nanoscale devices.