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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.
Abstract:
We systematically studied the physical properties of a novel superhard (t-C₃N₄) and a novel hard (m-C₃N₄) C₃N₄ allotrope. Detailed theoretical studies of the structural properties, elastic properties, density of states, and mechanical properties of these two C₃N₄ phases were carried out using first-principles calculations. The calculated elastic constants and the hardness revealed that t-C₃N₄ is ultra-incompressible and superhard, with a high bulk modulus of 375 GPa and a high hardness of 80 GPa. m-C₃N₄ and t-C₃N₄ both exhibit large anisotropy with respect to Poisson's ratio, shear modulus, and Young's modulus. Moreover, m-C₃N₄ is a quasi-direct-bandgap semiconductor, with a band gap of 4.522 eV, and t-C₃N₄ is also a quasi-direct-band-gap semiconductor, with a band gap of 4.210 eV, with the HSE06 functional.
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