Wide-Band Gap Binary Semiconductor P₃N₅ with Highly Anisotropic Optical Linearity and Nonlinearity

Area of Science:

• Materials Science
• Solid State Physics
• Optoelectronics

Background:

• Wide-band gap binary semiconductors are crucial for advanced optoelectronic applications.
• Their electronic, optical, and defect properties dictate device performance.

Purpose of the Study:

• To investigate the linear and nonlinear optical and defect properties of P3N5 structures.
• To evaluate P3N5's response to external pressure modulation.

Main Methods:

• First-principles calculations were employed for systematic investigation.
• Analysis included optical linearity, nonlinearity, and defect properties.

Main Results:

• P3N5 exhibits a broad UV solar-blind band gap (Eg ~ 4.9 eV).
• It shows anisotropic optical properties with significant second harmonic generation (d24 ~ 1.8 pm/V) and large birefringence (Δn ~ 0.12).
• The material demonstrates remarkable pressure stability due to lattice incompressibility.

Conclusions:

• P3N5 enables birefringent phase-matched second harmonic coherent output at wavelengths down to 286 nm.
• This performance surpasses current wide-band gap binary semiconductors like SiC, GaN, AlN, Ga2O3, and Si3N4.
• The study provides essential data for P3N5's optoelectronic applications.