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Fluorescence and phosphorescence are essential phenomena in fields like analytical chemistry, biological imaging, and materials science, where they detect molecular properties and visualize cellular structures. Understanding the variables that influence these luminescent behaviors is crucial for maximizing accuracy and efficiency in their applications. These variables can broadly be grouped into chemical structure, solvent properties, and external conditions, each playing a distinct role in...
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Modifying electronic and optical properties of violet phosphorus through variable fluorine coverage.

Suen Wang1, Xiaoyu Liu1, Yang Zhang1

  • 1School of Science & New Energy Technology Engineering Laboratory of Jiangsu Province, Nanjing University of Posts and Telecommunications (NJUPT), Nanjing, China.

Journal of Computational Chemistry
|April 16, 2024
PubMed
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Fluorination significantly alters violet phosphorus electronic properties, transitioning it from a direct to an indirect bandgap semiconductor. This tunability offers potential for new semiconductor devices.

Keywords:
bandgap modulationdensity functional theorysurface adsorptionviolet phosphorus

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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.