非线性光学数据库:理论预测助力材料的快速发现  

A prediction-driven database to enable rapid discovery of nonlinear optical materials

作　　者：谢聪伟 吉洪诺夫·叶夫格尼 储冬冬 吴梦凡 克鲁格洛夫·伊万 潘世烈 杨志华 Congwei Xie;Evgenii Tikhonov;Dongdong Chu;Mengfan Wu;Ivan Kruglov;Shilie Pan;Zhihua Yang(Research Center for Crystal Materials,CAS Key Laboratory of Functional Materials and Devices for Special Environments,Xinjiang Technical Institute of Physics&Chemistry,CAS,Urumqi 830011,China;Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[1]Research Center for Crystal Materials,CAS Key Laboratory of Functional Materials and Devices for Special Environments,Xinjiang Technical Institute of Physics&Chemistry,CAS,Urumqi 830011,China [2]Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China

出　　处：《Science China Materials》2023年第11期4473-4479,共7页中国科学（材料科学（英文版）

基　　金：financially supported by the National Key Research and Development Program of China(2021YFB3601502);the Key Research Program of Frontier Sciences,CAS(ZDBS-LY-SLH035);the National Natural Science Foundation of China(22193044,61835014,51972336);the West Light Foundation of CAS(2019-YDYLTD-002);the Natural Science Foundation of Xinjiang(2021D01E05);the CAS Project for Young Scientists in Basic Research(YSBR-024);Xinjiang Major Science and Technology Project(2021A01001);the CAS President’s International Fellowship Initiative(PIFI,2020PM0046);Tianshan Basic Research Talents(2022TSYCJU0001)。

摘　　要：现代激光技术迫切需要能够通过二次谐波产生相干光的非线性光学材料.然而,只有很少一部分非中心对称晶体材料的非线性光学性质被实验或者理论研究,针对高性能非线性光学晶体材料的探索仍非常有限.本工作建立了迄今为止最大的计算非线性光学晶体材料数据库,其中包含2354个非中心对称晶体结构,以及它们的倍频系数和带隙.本文提供了理论数据的计算细节和其与实验数据的对比验证,以及数据库的详细描述.该数据库的重要特点之一是它包含大量通过进化算法搜索发现的新的热力学稳定和亚稳定结构,这为寻找具有更好性能的新型非线性光学材料提供了可能性.Nonlinear optical(NLO)materials capable of generating coherent light by second harmonic generation(SHG)are urgently needed in modern laser technology.De-spite the importance of this class of materials,only a small fraction of non-centrosymmetric(NCS)crystalline com-pounds with finite electronic band gaps which exhibit SHG response have been studied experimentally or theoretically,and thus an efficient exploration of NLO materials with high performance is greatly limited.In this work,we introduce to date the largest computational NLO materials database which contains calculated SHG coefficients for 2354 NCS crystal structures as well as their electronic band gaps.The compu-tational details and validation of data are presented,along with a detailed description of the database helpful for the usage of these computational results.One of the main features of the present database is that it contains a large number of new thermodynamically stable and metastable structures dis-covered through evolutionary algorithm searches,providing possibilities for finding novel NLO materials with good properties.

关 键 词：materials database high-throughput computation second harmonic generation response NLO materials DATA-MINING 

分 类 号：TB30[一般工业技术—材料科学与工程] O76[理学—晶体学]