Composition-dependent structural and electronic properties of α-(Si1−xCx)3N4

Xu, M., Xu, S., Duan, M. Y., Delanty, M., Jiang, N., Li, H. S., Kwek, L. C., & Ostrikov, K. (2011) Composition-dependent structural and electronic properties of α-(Si1−xCx)3N4. Journal of Physical Chemistry C, 115(5), pp. 2448-2453.

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The highly unusual structural and electronic properties of the α-phase of (Si1-xCx)3N4 are determined by density functional theory (DFT) calculations using the Generalized Gradient Approximation (GGA). The electronic properties of α-(Si 1-xCx)3N4 are found to be very close to those of α-C3N4. The bandgap of α-(Si 1-xCx)3N4 significantly decreases as C atoms are substituted by Si atoms (in most cases, smaller than that of either α-Si3N4 or α-C3N4) and attains a minimum when the ratio of C to Si is close to 2. On the other hand, the bulk modulus of α-(Si1-xCx)3N 4 is found to be closer to that of α-Si3N 4 than of α-C3N4. Plasma-assisted synthesis experiments of CNx and SiCN films are performed to verify the accuracy of the DFT calculations. TEM measurements confirm the calculated lattice constants, and FT-IR/XPS analysis confirms the formation and lengths of C-N and Si-N bonds. The results of DFT calculations are also in a remarkable agreement with the experiments of other authors.

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ID Code: 73679
Item Type: Journal Article
Refereed: Yes
DOI: 10.1021/jp110109x
ISSN: 1932-7447
Divisions: Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
Deposited On: 10 Jul 2014 04:36
Last Modified: 10 Jul 2014 23:36

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