Optimizing g-C 3 $_3$ N 4 $_4$ -Based Acceptor Materials Through Density Functional Theory-Driven Bandgap...

Area of Science:

• Materials Science
• Nanotechnology
• Semiconductor Physics

Background:

• Graphitic carbon nitride (g-C3N4) is a promising nonmetallic semiconductor for energy conversion and storage.
• Its properties include a moderate bandgap, high stability, cost-effectiveness, and suitable band edge positions.

Purpose of the Study:

• To design and investigate composite materials integrating g-C3N4 sheets with various organic moieties.
• To explore bandgap engineering of g-C3N4-based composites for enhanced optoelectronic properties.

Main Methods:

• Synthesis of g-C3N4 composite materials with different organic molecules.
• Characterization of the structural, optical, and electronic properties of the composites.
• Analysis of the bandgap reduction and electron-hole recombination rates.

Main Results:

• Composite materials exhibited a reduced bandgap compared to pristine g-C3N4 (3.65 eV).
• The g-C3N4-4 composite showed the lowest bandgap of 2.26 eV, leading to excellent optical and electronic properties.
• An approximate 90° angle between g-C3N4 sheets and organic moieties minimized electron-hole recombination.

Conclusions:

• Bandgap engineering by incorporating organic moieties is an effective strategy to enhance the optoelectronic activity of g-C3N4.
• The developed composites show potential for advanced energy conversion and storage applications.
• The structural arrangement in composites plays a crucial role in improving charge carrier dynamics.