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Two Novel C₃N₄ Phases: Structural, Mechanical and Electronic Properties
Qingyang Fan1, Changchun Chai2, Qun Wei3
1Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi'an 710071, China. fanqy1991@stu.xidian.edu.cn.
Materials (Basel, Switzerland)
|August 5, 2017
Summary
This study explores novel carbon nitride (C₃N₄) allotropes, revealing t-C₃N₄ as superhard with a 375 GPa bulk modulus and 80 GPa hardness. Both C₃N₄ phases exhibit significant elastic anisotropy and semiconductor properties.
Area of Science:
- Materials Science
- Solid State Physics
- Computational Chemistry
Background:
- Carbon nitride (C₃N₄) allotropes are of interest for their potential superhard properties.
- Understanding the fundamental physical and electronic properties of novel C₃N₄ phases is crucial for material design.
Purpose of the Study:
- To systematically investigate the structural, elastic, mechanical, and electronic properties of two novel C₃N₄ allotropes: t-C₃N₄ and m-C₃N₄.
- To determine the superhard potential and semiconductor characteristics of these materials.
Main Methods:
- First-principles calculations were employed to perform detailed theoretical studies.
- Density of states, elastic constants, and mechanical properties were computed.
Main Results:
- The t-C₃N₄ allotrope was identified as ultra-incompressible and superhard, exhibiting a bulk modulus of 375 GPa and a hardness of 80 GPa.
- Both m-C₃N₄ and t-C₃N₄ demonstrated significant anisotropy in Poisson's ratio, shear modulus, and Young's modulus.
- Both allotropes were found to be quasi-direct-band-gap semiconductors with band gaps of 4.522 eV (m-C₃N₄) and 4.210 eV (t-C₃N₄), calculated using the HSE06 functional.
Conclusions:
- The novel t-C₃N₄ allotrope possesses superhard characteristics, making it a promising candidate for advanced material applications.
- The elastic anisotropy and semiconductor behavior of both t-C₃N₄ and m-C₃N₄ warrant further investigation for potential technological uses.
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