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. |
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