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Updated: Jul 29, 2025
10:44
Preparation of Carbon Nanosheets at Room Temperature
Published on: March 8, 2016
12.1K
Structure-engineering the stability, electronic, optical and photocatalytic properties of hexagonal C2P2 monolayers
Jiahe Lin1, Bofeng Zhang2, Tian Zhang3
1School of Science, Jimei University, Xiamen, 361021, China. linjiahe@jmu.edu.cn.
Physical Chemistry Chemical Physics : PCCP
|May 23, 2023
Summary
Structure engineering created new C2P2 monolayers with excellent stability and electronic properties. These materials show potential for metal-free visible-light photocatalytic water splitting.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Structure engineering offers novel avenues for designing and modifying materials.
- Two-dimensional (2D) materials, particularly multi-sublayer structures, are of significant interest for advanced applications.
Purpose of the Study:
- To explore the application of structure engineering to double-sublayer hexagonal C2P2 monolayers.
- To investigate the stability, electronic, optical, and photocatalytic properties of newly designed C2P2 structures.
Main Methods:
- First-principles calculations were employed to systematically study the properties of C2P2 monolayers.
- Stability was assessed through energetic, dynamic, and thermodynamic analyses.
- Electronic band structures, optical absorption, and carrier mobility were computed.
Main Results:
- Two novel non-Janus and two new Janus C2P2 structures were successfully designed.
- All C2P2 monolayers exhibited high stability, with a 60° counterrotation enhancing stability.
- Semiconducting properties were confirmed with indirect band gaps (1.02–2.62 eV).
- Janus structures displayed out-of-plane VBM and CBM distributions due to internal electric fields.
- Anisotropic carrier mobility was observed, with high values (up to 10^3 cm^2 V^-1 s^-1) in the zigzag direction.
- Large exciton binding energies (~1.0 eV) and significant visible-light absorption were found.
Conclusions:
- Structure engineering is a viable strategy for discovering new multi-sublayer 2D materials and tuning their properties.
- Most C2P2 monolayers show promise for metal-free visible-light photocatalytic water splitting.
- The findings highlight the potential of engineered C2P2 monolayers in optoelectronics and sustainable energy applications.
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