教師資料查詢 | 類別: 期刊論文 | 教師: 王伯昌 WANG, BO-CHENG (瀏覽個人網頁)

標題:Effect of passivants in energy gap of Si47X24Y36 nano-clusters: A theoretical investigation
學年99
學期2
出版(發表)日期2011/03/01
作品名稱Effect of passivants in energy gap of Si47X24Y36 nano-clusters: A theoretical investigation
作品名稱(其他語言)
著者Chen, Wen-Hao; Chang, Chih-Hsiang; Chang, Yeong-Sheng; Pan, Jiunn-Hung; Wang, Houng-Wei; Chou, Yu-Ma; Wang, Bo-Cheng
單位淡江大學化學學系
出版者Amsterdam: Elsevier BV * North-Holland
著錄名稱、卷期、頁數Physica E: Low-dimensional Systems and Nanostructures 43(4), pp.948-953
摘要Passivation on the surface of the nano-cluster Si-47 core cluster can lead to the formation of Si47X24Y36. where X and Y represent the inner and outer layer passivated positions, respectively. Accordingly, X and Y positions can accommodate one and three passivants, respectively. Herein, the density functional theory (DFT) and B3LYP method with the 6-31G(d) basis set were used to generate the electronic structures (HOMO. LUMO and energy gap between HOMO and LUMO) for two different fully passivated Si nano-clusters of Si47X60 and Si47X24Y36, both with a T-d symmetry. The optimized structures were obtained with the local density approximation (LDA) implemented in SIESTA package. For fully passivated Si47X60 nano-clusters (X=-H, -CH3, -OH, -NH2, -F, -SiH3, -SH, -CI, -C2H5 and -OCH3) alkyl passivants (-CH3 and -C2H5) affect insignificantly the calculated energy gaps while electron-withdrawing passivants give red-shifted electronic spectra. Same investigations were also conducted for the partially hydrogenated Si nano-clusters, inner layer passivated Si47X24H36 and outer layer passivated Si47H24Y36. The calculated energy gaps of Si nano-clusters with inner layer passivation (Si47X24H36) are close to that of Si47X60, both inner and outer layers passivated. Hence, the outer layer passivant effect is insignificant, which is also demonstrated by insignificant changes in energy gaps (<= 0.5 eV) for the Si nano-clusters with outer layer passivation since the difference of the Mulliken charge is <= 0.1 eV. (C) 2010 Elsevier B.V. All rights reserved.
關鍵字Red shift ; Spectral line shift ; Alkyl ; Local density approximation;Symmetry property;Electronic structure;Theoretical study;Density functional method;Energy gap
語言英文
ISSN1386-9477
期刊性質國外
收錄於SCI
產學合作
通訊作者Wang, Bo-Cheng
審稿制度
國別荷蘭
公開徵稿
出版型式紙本
相關連結
Google+ 推薦功能,讓全世界都能看到您的推薦!