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Updated: Sep 24, 2025
13:56
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
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First-principles study of two dimensional C3N and its derivatives
Zhao Chen1, Haidi Wang1, ZhongJun Li1
1School of Electronic Science and Applied Physics, Hefei University of Technology Hefei Anhui 230009 China haidi@hfut.edu.cn zjli@hfut.edu.cn.
RSC Advances
|May 6, 2022
Summary
This study reveals carbon nitride (C3N) as a stable, stiff 2D semiconductor with a tunable bandgap. Its unique properties make it ideal for advanced nano-electronic devices.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Two-dimensional (2D) materials offer unique electronic and mechanical properties.
- Carbon nitride (C3N) is a newly synthesized material with potential applications.
Purpose of the Study:
- To investigate the electronic and mechanical properties of C3N using first-principles calculations.
- To explore the tunability of C3N's properties through structural modifications and doping.
Main Methods:
- Comprehensive first-principles calculations.
- Density Functional Theory (DFT) with HSE06 functional.
- Analysis of electronic band structure, mechanical modulus, and thermal stability.
Main Results:
- C3N monolayer is an indirect semiconductor with a 1.09 eV bandgap (HSE06).
- Properties are tunable via layer number, stacking, and Boron (B)-doping.
- High in-plane Young's modulus (1090.0 GPa) and thermal stability (up to 2000 K).
- Exhibits a rare bending-induced lateral contraction (Poisson's effect).
- Rollable into nanotubes with tunable bandgaps.
Conclusions:
- C3N demonstrates superior mechanical strength and thermal stability.
- Tunable electronic properties and unique mechanical effects position C3N for nano-electronics.
- C3N is a promising candidate for high-strength nano-electronic device applications.
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