Modifying electronic and optical properties of violet phosphorus through variable fluorine coverage.

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Monolayer violet phosphorus is a promising material for electronic applications.
• Understanding its electronic properties under functionalization is crucial for device development.

Purpose of the Study:

• To investigate the impact of fluorination on the electronic properties of monolayer violet phosphorus.
• To explore the tunability of bandgap and light absorption characteristics.

Main Methods:

• First-principles calculations were employed to simulate fluorinated monolayer violet phosphorus.
• Systematic analysis of electronic band structure and optical properties was performed.

Main Results:

• Electronic properties strongly depend on fluorine coverage.
• A transition from direct to indirect bandgap semiconductor observed with increasing fluorination.
• Tunable bandgap (0.50–1.04 eV) achieved under biaxial strain (-6% to 6%).
• Fully fluorinated structures show enhanced visible light absorption.

Conclusions:

• Fluorination offers a powerful route to tune the electronic and optical properties of monolayer violet phosphorus.
• The material's adjustable bandgap and absorption characteristics are promising for novel semiconductor device applications.