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Open AccessArticle

Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties

1
Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an 710071, China
2
School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China
*
Author to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Materials 2016, 9(6), 427; https://doi.org/10.3390/ma9060427
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)
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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MDPI and ACS Style

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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