Composition-Dependent Structural and Electronic Properties of α-(Si1−x C x )3N4

Composition-Dependent Structural and Electronic Properties of α-(Si1−x C x )3N4

The highly unusual structural and electronic properties of the α-phase of (Si1−x C x )3N4 are determined by density functional theory (DFT) calculations using the Generalized Gradient Approximation (GGA). The electronic properties of α-(Si1−x C x )3N4 are found to be very close to those of α-C3N4. T...

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Veröffentlicht in:Journal of physical chemistry. C 2011-02, Vol.115 (5), p.2448-2453
Hauptverfasser: Xu, M, Xu, S, Duan, M. Y, Delanty, M, Jiang, N, Li, H. S, Kwek, L. C, Ostrikov, K
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C: Electron Transport, Optical and Electronic Devices, Hard Matter
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container_end_page 2453
container_issue 5
container_start_page 2448
container_title Journal of physical chemistry. C
container_volume 115
creator Xu, M
Xu, S
Duan, M. Y
Delanty, M
Jiang, N
Li, H. S
Kwek, L. C
Ostrikov, K
description The highly unusual structural and electronic properties of the α-phase of (Si1−x C x )3N4 are determined by density functional theory (DFT) calculations using the Generalized Gradient Approximation (GGA). The electronic properties of α-(Si1−x C x )3N4 are found to be very close to those of α-C3N4. The bandgap of α-(Si1−x C x )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−x C x )3N4 is found to be closer to that of α-Si3N4 than of α-C3N4. Plasma-assisted synthesis experiments of CN x 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.
doi_str_mv 10.1021/jp110109x
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title Composition-Dependent Structural and Electronic Properties of α-(Si1−x C x )3N4
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