Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family A(I)GaS(2) to A(II)Ga(2)S(4)
學年 108
學期 1
出版（發表）日期 2019-12-11
作品名稱 Theoretical investigation on the promotion of second harmonic generation from chalcopyrite family A(I)GaS(2) to A(II)Ga(2)S(4)
作品名稱（其他語言）
著者 Alimujiang Yalikun; Ming-Hsien Lee; Mamatrishat Mamat
單位
出版者
著錄名稱、卷期、頁數 RSC ADVANCES 9(71), p.41861-41867
摘要 The chalcopyrite structure is a rich source for the exploration of new IR materials. However, not all of the compounds with a chalcopyrite-type structure exhibit satisfactory optical properties, which may originate from their different microstructure features. In this work, we selected four classical chalcopyrite materials, AIGaS2 (AI = Ag, Cu) with normal structures and AIIGa2S4 (AII = Zn, Hg) with defect structures, to study their electronic structures, optical properties including the contribution of ions and ion groups to their band gaps, SHG responses and birefringences by the first-principles method. The results uncover that the different band gaps are mainly caused by the d orbitals of A* (A* = AI, AII)-site atoms and dp hybridizations between the A*-site and S atoms. In addition, the more powerful covalent bonds of AII–S and Ga–S in the AIIGa2S4 lead to the larger SHG responses of ZnGa2S4 and HgGa2S4. For the birefringences, the sizes of the A*-site atoms make sense, namely larger size will lead to higher distortion of tetrahedra, then result in large birefringences. All the above analyses conclude that the A*-site atoms in the chalcopyrite structures play a modulation role in determining the optical properties.
關鍵字
語言 en
ISSN 2046-2069
期刊性質 國外
收錄於 SCI
產學合作
通訊作者 Mamatrishat Mamat*
審稿制度 是
國別 GBR
公開徵稿
出版型式 ,電子版,紙本
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機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/118687 )