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:Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification
學年
學期
出版(發表)日期2020/10/07
作品名稱Finding Optimal Mid-Infrared Nonlinear Optical Materials in Germanates by First-Principles High-Throughput Screening and Experimental Verification
作品名稱(其他語言)
著者Jin Yu; Bingbing Zhang; Xiaodong Zhang; Ying Wang; Kui Wu; Ming-Hsien Lee
單位
出版者
著錄名稱、卷期、頁數ACS Applied Materials & Interfaces 12(40), p.45023-45035
摘要Owing to wide infrared (IR) transparency ranges, high laser damage thresholds, and being easy to grow in open air, germanates are emerging as promising mid-infrared (mid-IR) nonlinear optical (NLO) materials. However, the germanates as NLO materials have not been investigated comprehensively and the crystals with large second harmonic generation (SHG) response have not been identified. Herein, we used the first-principles high-throughput screening pipeline for NLO materials to search for excellent NLO crystals from germanates collected in the inorganic crystal structure database. After two steps of screening, three crystals are picked out from 128 structures based on their predicted energy gaps, birefringences, and SHG coefficients. Subsequently, the three germanates are synthesized and measured. The results show that Pb3Ga2Ge4O14 and Ba2TiGe2O8 exhibit a wide energy gap (>3.1 eV) and a strong phase-matchable SHG intensity that are comparable to the benchmark AgGaS2 (0.8 and 1.2 × AgGaS2, respectively). In addition, the statistical analyses of different categories classified according to their cations show that the d0-transition metal and lone pair cations are more conducive to achieving a larger SHG response and birefringence compared to other cations in germanates. It gives a guideline for exploring new mid-IR NLO materials.
關鍵字nonlinear optical crystals;second harmonic generation;first-principles;high-throughput screening;germanates
語言英文
ISSN1944-8252
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,電子版,紙本
相關連結
SDGs
Google+ 推薦功能,讓全世界都能看到您的推薦!