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:Transformation of Optical Anisotropy Origins in Perovskite-Related Materials: A First-Principles Study
學年108
學期1
出版(發表)日期2019/12/03
作品名稱Transformation of Optical Anisotropy Origins in Perovskite-Related Materials: A First-Principles Study
作品名稱(其他語言)
著者Tinghao Tong; Ming-Hsien Lee; Jun Zhang*
單位
出版者
著錄名稱、卷期、頁數The Journal of Physical Chemistry C 123(51), p.31167-31174
摘要Perovskite-related compounds are of vital significance in the optical element and laser industry and other fields. Exploring the contributions of microscopic units that form the perovskite framework is one efficient way to design new materials with targeted performance. In this work, we acquired the linear and nonlinear optical properties and analyzed the superior functional units in determining optical anisotropy and second harmonic generation (SHG) of typical perovskite-related compounds from inorganic to organic, namely, BaTiO3, Sr2MgMoO6, CsPbI3, CH3NH3PbI3, ClOK3, and B6O10ClK3. The results indicate that distorted octahedral units are dominant in optical anisotropy for the vast majority of perovskite-related compounds. For instance, [TiO6], [Mo6], [PbI6], and [OK6] octahedral units are decisive birefringence origins to BaTiO3, Sr2MgMoO6, CsPbI3 and CH3NH3PbI3, and ClOK3, respectively, most of which contribute over 90%. When it comes to B6O10ClK3, it is A-site [B6O10] groups but not [ClK6] octahedral units that lead the optical anisotropy, as the A-site groups present stronger covalency than octahedral units. In addition, through SHG-density analysis, A-site [B6O10] groups are also dominant SHG origins, which means A-site ionic groups are possible linear and nonlinear optical origins in this case.
關鍵字
語言英文
ISSN
期刊性質國外
收錄於SCI;
產學合作
通訊作者Jun Zhang*
審稿制度
國別英國
公開徵稿
出版型式,電子版,紙本
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