Toward the Rational Design of Mid-Infrared Nonlinear Optical Materials with Targeted Properties via a Multi-Level Data-Driven Approach | |
Cai, WB (Cai, Wenbing) [1]; Abudurusuli, A (Abudurusuli, Ailijiang) [1] , [2]; Xie, CW (Xie, Congwei) [1]; Tikhonov, E (Tikhonov, Evgenii) [1]; Li, JJ (Li, Junjie) [1] , [2]; Pan, SL (Pan, Shilie) [1] , [2]; Yang, ZH (Yang, Zhihua) [1] , [2] | |
刊名 | ADVANCED FUNCTIONAL MATERIALS |
2022 | |
卷号 | 32期号:23页码:1-9 |
关键词 | crystal structure prediction high-throughput computation and screening machine learning nonlinear optical material second harmonic generation response |
ISSN号 | 1616-301X |
DOI | 10.1002/adfm.202200231 |
英文摘要 | Design and exploratory synthesis of new mid-infrared (mid-IR) nonlinear optical (NLO) materials are urgently needed for modern laser science and technology because the widely used IR NLO crystals still suffer from their inextricable drawbacks. Herein, a multi-level data-driven approach to realize fast and efficient structure prediction for the exploration of promising mid-IR NLO materials is proposed. Techniques based on machine learning, crystal structure prediction, high-throughput calculation and screening, database building, and experimental verification are tightly combined for creating pathways from chemical compositions, crystal structures to rational synthesis. Through this data-driven approach, not only are all known structures successfully predicted but also five thermodynamically stable and 50 metastable new selenides in A(I)B(III)Se(2) systems (A(I) = Li, Na, K, Rb, and Cs; B-III = Al and Ga) are found, among which eight outstanding compounds with wide bandgaps (> 2.70 eV) and large SHG responses (>10 pm V-1) are suggested. Moreover, the predicted compounds I4 over bar 2d-LiGaSe2 and I4/mcm-KAlSe2 are successfully obtained experimentally. In particular, LiGaSe2 exhibits a robust SHG response (approximate to 2 x AGS) and long IR absorption edge that can cover two atmospheric windows (3-5, 8-12 mu m). Simultaneously, this new research paradigm is also applicative for discovering new materials in other fields. |
WOS记录号 | WOS:000763772200001 |
内容类型 | 期刊论文 |
源URL | [http://ir.xjipc.cas.cn/handle/365002/8394] |
专题 | 新疆理化技术研究所_材料物理与化学研究室 |
作者单位 | 1.Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China 2.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, Key Lab Funct Mat & Devices Special Environm, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China |
推荐引用方式 GB/T 7714 | Cai, WB ,Abudurusuli, A ,Xie, CW ,et al. Toward the Rational Design of Mid-Infrared Nonlinear Optical Materials with Targeted Properties via a Multi-Level Data-Driven Approach[J]. ADVANCED FUNCTIONAL MATERIALS,2022,32(23):1-9. |
APA | Cai, WB .,Abudurusuli, A .,Xie, CW .,Tikhonov, E .,Li, JJ .,...&Yang, ZH .(2022).Toward the Rational Design of Mid-Infrared Nonlinear Optical Materials with Targeted Properties via a Multi-Level Data-Driven Approach.ADVANCED FUNCTIONAL MATERIALS,32(23),1-9. |
MLA | Cai, WB ,et al."Toward the Rational Design of Mid-Infrared Nonlinear Optical Materials with Targeted Properties via a Multi-Level Data-Driven Approach".ADVANCED FUNCTIONAL MATERIALS 32.23(2022):1-9. |
个性服务 |
查看访问统计 |
相关权益政策 |
暂无数据 |
收藏/分享 |
除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。
修改评论