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Materials 2016, 9(6), 427;

Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties

Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an 710071, China
School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China
Author to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Received: 26 April 2016 / Revised: 20 May 2016 / Accepted: 24 May 2016 / Published: 30 May 2016
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
PDF [3544 KB, uploaded 30 May 2016]


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. View Full-Text
Keywords: C3N4 allotropes; mechanical properties; electronic properties; superhard materials C3N4 allotropes; mechanical properties; electronic properties; superhard materials

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Fan, Q.; Chai, C.; Wei, Q.; Yang, Y. Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties. Materials 2016, 9, 427.

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