Novel Phosphorus Based 2D Allotropes with Ultra High Mobility.

Sumandeep Kaur, Panjab University
Ashok Kumar, Central University of Punjab
Sunita Srivastava, Guru Jambheshwar University of Science and Technology
Tankeshwar Kumar, Guru Jambheshwar University of Science and Technology
Ravi Pandey, Michigan Technological University

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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.