Five low energy phosphorene allotropes constructed through gene segments recombination

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Phosphorene, a single layer of phosphorus, exists in various allotropes with distinct properties.
• Previous research identified low-energy phosphorene structures like η-P and θ-P.
• Understanding and predicting new phosphorene allotropes is crucial for exploring novel electronic materials.

Purpose of the Study:

• To predict novel, stable, and energetically favorable phosphorene allotropes.
• To investigate the potential of newly predicted allotropes for nano-electronic applications.
• To compare the stability and energy of new allotropes against existing ones.

Main Methods:

• Utilizing a gene segments recombination method for predicting new structures.
• Performing dynamic stability calculations to confirm structural integrity.
• Conducting energy calculations to assess thermodynamic favorability.
• Employing Density Functional Theory (DFT) with the HSE06 functional for band gap estimation.

Main Results:

• Five new phosphorene allotropes were successfully predicted.
• All predicted allotropes were confirmed to be dynamically stable.
• The G1-P allotrope demonstrated superior energetic favorability compared to η-P, θ-P, black phosphorene, and blue phosphorene.
• The G1-P allotrope exhibits a promising band gap of approximately 1.491 eV, suitable for nano-electronics.

Conclusions:

• The gene segments recombination method is effective for discovering new phosphorene allotropes.
• The G1-P allotrope represents a highly stable and energetically favorable structure.
• G1-P is a strong candidate for future experimental synthesis and potential applications in nano-electronics.