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:Band-resolved analysis of nonlinear optical properties of crystalline and molecular materials
學年93
學期1
出版(發表)日期2004/12/01
作品名稱Band-resolved analysis of nonlinear optical properties of crystalline and molecular materials
作品名稱(其他語言)
著者Lee, Ming-Hsien; Yang, Chou-Hsun; Jan, Jeng-Huei
單位淡江大學物理學系
出版者College Park: American Physical Society
著錄名稱、卷期、頁數Physical Review B (Condensed Matter and Materials Physics) 70(23), 235110(11pages)
摘要Through three case studies, plane wave pseudopotential density functional theory calculations are performed to investigate the mechanism of second harmonic generation (SHG) of the nonlinear optical materials. We want to know how SHG coefficients are affected by: (1) anion substitution in AgGa(SxSe1-x)2 ; (2) the isomeric effect in push-pull benzenes; and (3) the length of π -conjugate chain in push-pull polyenes. A sum-over-states type formalism is used for the evaluation of static SHG coefficients. Orbital contribution to the β or χ(2) can be decomposed on a (energy) level-by-level basis by partially summing only two out of all three band indices. Through such process that we proposed, the dominant orbitals that give major contribution to a SHG process can then be identified and analyzed. These so-called “band-resolved” plots of SHG coefficient are sensitive to the variation of structure and configuration of the materials, and can thus be used to study the detailed mechanism of SHG processes in crystals and molecules.
關鍵字anion; benzene derivative; gallium; selenium; silicon; silver; chemical structure; complex formation; crystal; density functional theory;mathematical analysis;molecule;substitution reaction
語言英文
ISSN1098-0121;1550-235X
期刊性質國外
收錄於SCI
產學合作
通訊作者
審稿制度
國別美國
公開徵稿
出版型式紙本;電子版
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