Composition-Dependent Structural and Electronic Properties of alpha-(Si1-xCx)(3)N-4

doi:10.1021/jp110109x

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	Composition-Dependent Structural and Electronic Properties of alpha-(Si1-xCx)(3)N-4
	Xu, M.2,3,4; Xu, S.5,6; Duan, M. Y.2,3,4; Delanty, M.1,7; Jiang, N.5,6; Li, H. S.5,6; Kwek, L. C.6; Ostrikov, K.1
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2011-02-10
卷号	115 期号:5 页码:2448-2453
ISSN号	1932-7447
DOI	10.1021/jp110109x
通讯作者	Ostrikov, K.(kostya.ostrikov@csiro.au)
英文摘要	The highly unusual structural and electronic properties of the alpha-phase of (Si1-xCx)(3)N-4 are determined by density functional theory (DFT) calculations using the Generalized Gradient Approximation (GGA). The electronic properties of alpha-(Si1-xCx)(3)N-4 are found to be very close to those of alpha-C3N4. The bandgap of alpha-(Si1-xCx)(3)N-4 significantly decreases as C atoms are substituted by Si atoms (in 2 most cases, smaller than that of either alpha-Si3N4 or alpha-C3N4) and attains a minimum when the ratio of C to Si is close to 2. On the other hand, the bulk modulus of alpha-(Si1-xCx)(3)N-4 is found to be closer to that of alpha-Si3N4 than of alpha-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.
资助项目	National Research Foundation of Singapore ; Sichuan Youth Science & Technology Foundation[08ZQ026-025] ; SRF for ROCS, SEM, PR China
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000286868600134
资助机构	National Research Foundation of Singapore ; Sichuan Youth Science & Technology Foundation ; SRF for ROCS, SEM, PR China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/103616]
专题	金属研究所_中国科学院金属研究所
通讯作者	Ostrikov, K.
作者单位	1.CSIRO Mat Sci & Engn, Lindfield, NSW 2070, Australia 2.SW Univ Nationalities, Key Lab Informat Mat Sichuan Prov, Chengdu 610041, Peoples R China 3.SW Univ Nationalities, Sch Elect & Informat Engn, Chengdu 610041, Peoples R China 4.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 5.Nanyang Technol Univ, Plasma Sources & Applicat Ctr, NIE, Singapore 637616, Singapore 6.Nanyang Technol Univ, Inst Adv Studies, Singapore 637616, Singapore 7.Macquarie Univ, Ctr Quantum Informat Sci & Secur, N Ryde, NSW 2109, Australia
推荐引用方式 GB/T 7714	Xu, M.,Xu, S.,Duan, M. Y.,et al. Composition-Dependent Structural and Electronic Properties of alpha-(Si1-xCx)(3)N-4[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(5):2448-2453.
APA	Xu, M..,Xu, S..,Duan, M. Y..,Delanty, M..,Jiang, N..,...&Ostrikov, K..(2011).Composition-Dependent Structural and Electronic Properties of alpha-(Si1-xCx)(3)N-4.JOURNAL OF PHYSICAL CHEMISTRY C,115(5),2448-2453.
MLA	Xu, M.,et al."Composition-Dependent Structural and Electronic Properties of alpha-(Si1-xCx)(3)N-4".JOURNAL OF PHYSICAL CHEMISTRY C 115.5(2011):2448-2453.