Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties
AbstractWe 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
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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.
Fan Q, Chai C, Wei Q, Yang Y. Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties. Materials. 2016; 9(6):427.Chicago/Turabian Style
Fan, Qingyang; Chai, Changchun; Wei, Qun; Yang, Yintang. 2016. "Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties." Materials 9, no. 6: 427.
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