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

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Phosphorene, a 2D allotrope of phosphorus, has garnered interest for its unique electronic properties.
• Exploring novel phosphorene-based structures is crucial for advancing semiconductor technology.

Purpose of the Study:

• To investigate the structural, mechanical, and electronic properties of phosphorene-based large honeycomb dumbbell (LHD) hybrid structures and a new phosphorene allotrope (ψ″-P).
• To assess the potential of these materials for nanoscale electronic devices.

Main Methods:

• Density functional theory (DFT) calculations were employed to perform electronic structure investigations.
• Calculations included analysis of structural, mechanical, and electronic properties, bandgaps, carrier mobility, and simulated scanning tunneling microscopy (STM) images.

Main Results:

• LHD hybrids (X₆P₄; X = C, Si, Ge, Sn) and ψ″-P exhibit significantly higher bandgaps than pristine LHD structures, with C₆P₄ being metallic.
• ψ″-P demonstrates high flexibility, p-type conductivity, and strain-engineered photocatalytic activity in alkaline media.
• High carrier mobility (up to 10⁵ cm² V^-1 s^-1) was observed, particularly for electron mobility in LHD structures.

Conclusions:

• The studied phosphorene-based 2D structures possess novel electronic properties.
• These materials, including ψ″-P and LHD hybrids, are promising candidates for future nanoscale electronic and optoelectronic devices.