Novel phosphorus-based 2D allotropes with ultra-high mobility
Loading...
Files
Date
2020
Journal Title
Journal ISSN
Volume Title
Publisher
Institute of Physics Publishing
Abstract
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 ??-P. The LHD hybrids (i.e., X6P4; X being C or Si or Ge or Sn) and ??-P have significantly higher bandgaps than the corresponding pristine LHD structures, except the case of C6P4, which is metallic. ??-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 ??-P. The predicted phosphorus-based 2D structures with novel electronic properties may be candidate materials for nanoscale devices. - 2020 IOP Publishing Ltd.
Description
Keywords
carrier mobility, density functional theory, phosphorene, silicone, STM