教師資料查詢 | 類別: 期刊論文 | 教師: 李明憲 LEE, MING-HSIEN (瀏覽個人網頁)

標題:Structural and electronic properties of wide band gap silicon carbon nitride materials : a first-principles study
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 CN bonds compared to SiN 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
語言英文
ISSN0925-9635
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
國別瑞士
公開徵稿
出版型式電子版
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