期刊論文
| 學年 | 109 |
|---|---|
| 學期 | 1 |
| 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 | en |
| ISSN | 1944-8252 |
| 期刊性質 | 國外 |
| 收錄於 | SCI |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 是 |
| 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/987654321/120776 ) |