Composition-Dependent Structural and Electronic Properties of alpha-(Si(1-x)C(x))(3)N(4)

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	Composition-Dependent Structural and Electronic Properties of alpha-(Si(1-x)C(x))(3)N(4)
	M. Xu; S. Xu; M. Y. Duan; M. Delanty; N. Jiang; H. S. Li; L. C. Kwek; K. Ostrikov
	2011
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	115 期号:5 页码:2448-2453
摘要	The highly unusual structural and electronic properties of the alpha-phase of (Si(1-x)C(x))(3)N(4) are determined by density functional theory (DFT) calculations using the Generalized Gradient Approximation (GGA). The electronic properties of alpha-(Si(1-x)C(x))(3)N(4) are found to be very close to those of alpha-C(3)N(4). The bandgap of alpha-(Si(1-x)C(x))(3)N(4) significantly decreases as C atoms are substituted by Si atoms (in 2 most cases, smaller than that of either alpha-Si(3)N(4) or alpha-C(3)N(4)) and attains a minimum when the ratio of C to Si is close to 2. On the other hand, the bulk modulus of alpha-(Si(1-x)C(x))(3)N(4) is found to be closer to that of alpha-Si(3)N(4) than of alpha-C(3)N(4). 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.
部门归属	[delanty, m.; ostrikov, k.] csiro mat sci & engn, lindfield, nsw 2070, australia. [xu, m.; duan, m. y.] sw univ nationalities, key lab informat mat sichuan prov, chengdu 610041, peoples r china. [xu, m.; duan, m. y.] sw univ nationalities, sch elect & informat engn, chengdu 610041, peoples r china. [xu, m.; duan, m. y.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [xu, s.; jiang, n.; li, h. s.] nanyang technol univ, plasma sources & applicat ctr, nie, singapore 637616, singapore. [xu, s.; jiang, n.; li, h. s.; kwek, l. c.] nanyang technol univ, inst adv studies, singapore 637616, singapore. [delanty, m.] macquarie univ, ctr quantum informat sci & secur, n ryde, nsw 2109, australia.;ostrikov, k (reprint author), csiro mat sci & engn, pob 218, lindfield, nsw 2070, australia;kostya.ostrikov@csiro.au
关键词	Chemical-vapor-deposition Silicon-carbon Nitride Thin-films Optical-properties Room-temperature Alpha-phase Growth Hard Photoluminescence Microstructure
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30799
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	M. Xu,S. Xu,M. Y. Duan,et al. Composition-Dependent Structural and Electronic Properties of alpha-(Si(1-x)C(x))(3)N(4)[J]. Journal of Physical Chemistry C,2011,115(5):2448-2453.
APA	M. Xu.,S. Xu.,M. Y. Duan.,M. Delanty.,N. Jiang.,...&K. Ostrikov.(2011).Composition-Dependent Structural and Electronic Properties of alpha-(Si(1-x)C(x))(3)N(4).Journal of Physical Chemistry C,115(5),2448-2453.
MLA	M. Xu,et al."Composition-Dependent Structural and Electronic Properties of alpha-(Si(1-x)C(x))(3)N(4)".Journal of Physical Chemistry C 115.5(2011):2448-2453.