Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d(10) metal chalcogenides
學年 107
學期 1
出版（發表）日期 2018-11-05
作品名稱 Cation substitution inducing gap changes and covalent interaction flexibility enhancing second harmonic generation responses in d(10) metal chalcogenides
作品名稱（其他語言）
著者 Jianian Cheng; Ming-Hsien Lee; Jun Zhang
單位
出版者
著錄名稱、卷期、頁數 Journal of Alloys and Compounds 768, p.883-888
摘要 Desiring a high-performance infrared (IR) material with a wide band gap and large second harmonic generation (SHG) response motivates the studies about the chemistry and electronic structure of microscopic structures. In this research, the covalence, electronic structure and mechanism of SHG effect for a typical IR system, d10 metal chalcogenides with AB2S4 (A = Cd, Hg; B = Al, Ga) family, were systemically investigated. It reveals that the dp hybridization, size effect and the cation electronegativity induce the changes of band gaps. Besides the decrease of charge-transfer energy enlarging the SHG effect, we found that the strong covalent interaction between atoms is also beneficial to the SHG enhancement. More importantly, the nonlinear optical (NLO) functional units for superior IR performances were investigated, and the results show that IIIA-S functional units have strong covalent interaction and more priority on NLO properties. Furthermore, the electronic structures of sulfur in the compounds are susceptible to the type of cations, and consequently affect the NLO properties.
關鍵字 Influence of cations;DFT;Electronic structure;NLO properties
語言 en
ISSN
期刊性質 國外
收錄於 SCI
產學合作
通訊作者
審稿制度 否
國別 USA
公開徵稿
出版型式 ,電子版,紙本
相關連結

機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/115205 )