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Preparation and Use of Carbonyl-decorated Carbenes in the Activation of White Phosphorus

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Published on: October 3, 2014

Covalent Functionalization of Black Phosphorus from First-Principles.

Qiang Li¹, Qionghua Zhou¹, Xianghong Niu¹

¹Department of Physics, Southeast University , Nanjing 211189, China.

The Journal of Physical Chemistry Letters

|November 2, 2016

Summary

Chemical modification of black phosphorus (BP) can reduce hole mobility. Polymer bonding to BP surfaces enhances stability and preserves both electron and hole mobility for nanoelectronic applications.

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Area of Science:

Materials Science
Condensed Matter Physics
Nanotechnology

Background:

Chemical functionalization is a key strategy for tuning black phosphorus (BP) properties and enhancing its stability for nanoelectronic devices.
Understanding the impact of covalent functionalization on BP's electronic structure and transport properties remains a challenge.

Purpose of the Study:

To theoretically investigate the electronic structure and transport properties of chemically modified black phosphorus.
To explore polymer-BP composites as an alternative approach to balance functionality and carrier mobility.

Main Methods:

Density Functional Theory (DFT) calculations were employed to model the electronic structure.
Transport properties, including carrier mobility, were analyzed for pristine, molecule-modified, and polymer-bonded BP.

Main Results:

Molecule modification of BP was found to create flat energy bands within the bandgap, significantly reducing hole mobility.
Polymer-BP composites demonstrated preserved electron and hole mobility compared to pristine BP.
The stability of polymer-BP composites in ambient conditions was notably enhanced.

Conclusions:

Covalent molecule functionalization of BP can negatively impact its charge transport properties, specifically reducing hole mobility.
Polymer functionalization offers a promising route to enhance black phosphorus stability without compromising its intrinsic electronic transport capabilities.
Polymer-BP composites present a viable strategy for advanced nanoelectronic applications requiring stable and high-performance black phosphorus materials.