2D AlP₃ with high carrier mobility and tunable band structure

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Exploration of novel 2D materials is crucial for advanced applications.
• Two-dimensional materials offer unique electronic and optical properties.
• The XP₃ family is a growing area of interest in 2D materials research.

Purpose of the Study:

• To predict and characterize new monolayer aluminum triphosphides (AlP₃).
• To investigate their electronic, optical, and mechanical properties.
• To assess their potential for optoelectronic and photocatalytic applications.

Main Methods:

• First-principles calculations were employed to predict AlP₃ structures.
• Phonon dispersion curves and molecular dynamics confirmed structural stability.
• Bandgap tuning under strain was investigated for potential applications.

Main Results:

• Two stable monolayer AlP₃ structures (C2/m and P3m1) were identified.
• Larger bandgaps (1.42–2.14 eV) were observed compared to other XP₃ monolayers.
• High electron and hole mobilities were calculated, indicating excellent charge transport.
• Strong optical absorption in the visible light range was predicted for C2/m AlP₃.
• Strain engineering demonstrated potential for P3m1 AlP₃ in water splitting.

Conclusions:

• Monolayer AlP₃ materials exhibit promising optoelectronic properties.
• P3m1 AlP₃, under specific strain, is suitable for photocatalytic water splitting.
• These findings expand the 2D XP₃ family and highlight AlP₃'s potential in sustainable energy applications.