期刊論文
| 學年 | 93 |
|---|---|
| 學期 | 1 |
| 出版（發表）日期 | 2004-08-01 |
| 作品名稱 | Structural and electronic properties of wide band gap silicon carbon nitride materials : a first-principles study |
| 作品名稱（其他語言） | |
| 著者 | Chen, C.-W.; Lee, Ming-hsien; Chen, L.-C.; Chen, K.-H. |
| 單位 | 淡江大學物理學系 |
| 出版者 | Switzerland: Elsevier |
| 著錄名稱、卷期、頁數 | Diamond and Related Materials 13(4-8), pp.1158-1165 |
| 摘要 | First-principles calculations have been carried to study the structural and electronic properties of the series of α-silicon carbon nitride crystals which have been successfully synthesized and demonstrate interesting mechanical, electronic, optical properties. The bulk modulus values of the SiCN structures have been observed to progressively increase up as more C atoms substituted for Si atoms in the crystal due to strong covalent CN bonds compared to SiN bonds. The band structure calculations indicate that the electronic properties of the α-SiCN crystals are closer to α-Si3N4 than to α-C3N4. In addition, to improve the underestimation of local density approximation, we implement the generalized density functional scheme to correct the band gap values for SiCN crystals. The size of the band gap for α-Si2CN4 after gap opening shows a value of 3.82 eV which demonstrates a good approximation with that of the Si-rich SiCN crystals measured by the piezoreflectance spectroscopy, ranging from 3.81 to 4.66 eV. |
| 關鍵字 | Silicon carbon nitride; First-principles; Band structure; Wide band gap |
| 語言 | en |
| ISSN | 0925-9635 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | Chen, C.-W. |
| 審稿制度 | 是 |
| 國別 | CHE |
| 公開徵稿 | |
| 出版型式 | 電子版 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27459 ) |