First principle study of nonlinear optical crystals

Liang Fei; Lin Zhe-Shuai; Wu Yi-Cheng

doi:10.7498/aps.67.20180189

Abstract

Nonlinear optical (NLO) crystal is one of the important opt-electrical functional materials that can convert laser frequency and obtain wide band tunable coherent sources, thus it possesses crucial strategic and application value in military and civil fields. On the basis of more than 30 years' efforts, the NLO crystals in visible and near infrared region, including -BaB2O4 LiB3O5 and KTiOPO4, have been basically mature. However, there are still many shortcomings for those NLO crystals used in deep ultraviolet (DUV) and mid/far-infrared (IR) regions, thus putting forward more requirements for high performance crystals. For DUV KBe2BO3F2 (KBBF) crystals, the main shortcomings are the use of toxic BeO raw materials and strong layer growth tendency. Wide transparent region and high second harmonic generation (SHG) effect are also expected in new developed DUV NLO crystals. More importantly, a large enough birefringence is highlighted to satisfy the phase-matchable condition and DUV harmonic generation capacity below 200 nm. On the other hand, the main requirement for mid/far-infrared NLO crystals is to maintain the balance between high laser damage threshold and strong SHG response. Indeed, it is a very difficult task to search for good NLO crystals through the traditional trial and error experimental methods. Theoretical studies, especially first principles calculations, can provide an efficient way to investigate and design new NLO materials with superior properties. In this paper, the recent progress of deep-UV and mid-IR NLO crystals is summarized. In addition, the crucial role of first principles calculations in new material exploration and design is highlighted by introducing several typical new NLO crystals, including defect diamond-like compound AgZnPS4, trigonal alkaline metal fluorooxoborate KB4O6F and alkaline earth fluorooxoborate SrB5O7F3. Moreover, some advanced analysis tools are introduced, such as real space atomic cutting method, SHG-weighted mapping, flexible dipole moment model, and non-bonding atomic orbitals analysis, and used to investigate the structure-property relationship in langasite La3SnGa5O14, metal cyanurate Ca3(C3N3O3)2, vanadium-carbonate K3[V(O2)2O]CO3, etc. Further, the flow chart of high-throughput first principles calculations of NLO crystal is proposed. According to the known or predicted crystal structure, we can obtain the chemical stability, band gap, NLO coefficient, birefringence and phase-matchable capacity quickly, thus easily judging the research potential of a new NLO material. On the basis of these ideas, a great blueprint for NLO crystal material genome engineering is highly put forward. Finally, the difficulties in research and challenges in NLO material investigations are discussed, and the direction of future research priorities based on first principles calculations are pointed out.

Keywords:

Authors and contacts

1.
Key Laboratory of Functional Crystals and Laser Technology, Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China;
2.
University of Chinese Academy of Sciences, Beijing 100049, China;
3.
Institute of Functional Crystal, Tianjin University of Technology, Tianjin 300384, China

Corresponding author: Lin Zhe-Shuai, zslin@mail.ipc.ac.cn

Funds: Project supported by the National High Technology Research and Development Program of China (Grant No. 20115AA034203), the National Natural Science Foundation of China (Grant Nos. 91622118, 91622124, 11174297, 51602318), and the Fund for Excellent Member of Youth Innovation Promotion Association, China.

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Cited By

[1]	Savage N 2007 Nat. Photonics 1 83
[2]	Garmire E 2013 Opt. Express 21 30532
[3]	Chen C T, Wu B C, Jiang A D, You G M 1985 Sci. China B 28 235
[4]	Chen C T, Wu Y C, Jiang A D, Wu B C, You G M, Li R K, Lin S J 1989 J. Opt. Soc. Am. B: Opt. Phys. 6 616
[5]	Xu B, Liu L, Wang X, Chen C, Zhang X, Lin S 2015 Appl. Phys. B 121 489
[6]	Bierlein J D, Vanherzeele H 1989 J. Opt. Soc. Am. B: Opt. Phys. 6 622
[7]	Zhu S, Zhu Y Y, Ming N B 1997 Science 278 843
[8]	Lu Y L, Wei T, Duewer F, Lu Y, Ming N B, Schultz P G, Xiang X D 1997 Science 276 2004
[9]	Lu Y Q, Zhu Y Y, Chen Y F, Zhu S N, Ming N B, Feng Y J 1999 Science 284 1822
[10]	Wang L, Xing T, Hu S, Wu X, Wu H, Wang J, Jiang H 2017 Opt. Express 25 3373
[11]	Wang S, Zhang X, Zhang X, Li C, Gao Z, Lu Q, Tao X 2014 J. Cryst. Growth 401 150
[12]	Lin X, Zhang G, Ye N 2009 Cryst. Growth Des. 9 1186
[13]	Yao J Y, Mei D J, Bai L, Lin Z S, Yin W L, Fu P Z, Wu Y C 2010 Inorg. Chem. 49 9212
[14]	Wang S, Dai S, Jia N, Zong N, Li C, Shen Y, Yu T, Qiao J, Gao Z, Peng Q, Xu Z, Tao X 2017 Opt. Lett. 42 2098
[15]	Yang F, Yao J Y, Xu H Y, Zhang F F, Zhai N X, Lin Z H, Zong N, Peng Q J, Zhang J Y, Cui D F, Wu Y C, Chen C T, Xu Z Y 2015 IEEE Photonics Technol. Lett. 27 1100
[16]	Li Y, Wu Z, Zhang X, Wang L, Zhang J, Wu Y 2014 J. Cryst. Growth 402 53
[17]	Liu P, Zhang X, Yan C, Xu D, Li Y, Shi W, Zhang G, Zhang X, Yao J, Wu Y 2016 Appl. Phys. Lett. 108 011104
[18]	Liu P, Xu D, Li Y, Zhang X, Wang Y, Yao J, Wu Y 2014 EPL 106 60001
[19]	Halasyamani P S, Zhang W 2017 Inorg. Chem. 56 12077
[20]	Zhou M, Kang L, Yao J, Lin Z, Wu Y, Chen C 2016 Inorg. Chem. 55 3724
[21]	Kong F J, Jiang G 2009 Physica B: Conden. Matter. 404 2340
[22]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[23]	Rashkeev S N, Lambrecht W R L, Segall B 1998 Phys. Rev. B 57 3905
[24]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244
[25]	Marques M A L, Gross E K U 2004 Annu. Rev. Phys. Chem. 55 427
[26]	Onida G, Reining L, Rubio A 2002 Rev. Mod. Phys. 74 601
[27]	Lin J, Lee M H, Liu Z P, Chen C T, Pickard C J 1999 Phys. Rev. B 60 13380
[28]	Kang L, Ramo D M, Lin Z, Bristowe P D, Qin J, Chen C 2013 J. Mater. Chem. C 1 7363
[29]	Lin Z S, Kang L, Zheng T, He R, Huang H, Chen C T 2012 Comput. Mater. Sci. 60 99
[30]	He R, Lin Z S, Zheng T, Huang H, Chen C T 2012 J. Phys. Condens. Matter 24 145503
[31]	He R, Huang H, Kang L, Yao W, Jiang X, Lin Z, Qin J, Chen C 2013 Appl. Phys. Lett. 102 231904
[32]	Lin Z S, Jiang X X, Kang L, Gong P F, Luo S Y, Lee M H 2014 J. Phys. D: Appl. Phys. 47 253001
[33]	Kang L, Zhou M, Yao J, Lin Z, Wu Y, Chen C 2015 J. Am. Chem. Soc. 137 13049
[34]	Lin Z S, Lin J, Wang Z Z, Chen C T, Lee M H 2000 Phys. Rev. B 62 1757
[35]	Chen C T, Wu Y C, Li R K 1989 Int. Rev. Phys. Chem. 8 65
[36]	Zhang J, Kang L, Lin T H, Jiang X, Gong P, Lee M H, Lin Z 2015 J. Phys. Condens. Matter 27 85501
[37]	Lee M H, Yang C H, Jan J H 2004 Phys. Rev. B 70 235110
[38]	Liang F, Kang L, Zhang X, Lee M H, Lin Z, Wu Y 2017 Cryst. Growth Des. 17 4015
[39]	Jiang X, Zhao S, Lin Z, Luo J, Bristowe P D, Guan X, Chen C 2014 J. Mater. Chem. C 2 530
[40]	Lan H, Liang F, Lin Z, Yu H, Zhang H, Wang J 2017 Int. J. Opt. 207 1
[41]	Lan H, Liang F, Jiang X, Zhang C, Yu H, Lin Z, Zhang H, Wang J, Wu Y 2018 J. Am. Chem. Soc. 140 4684
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[45]	Zhang X, Wang L, Zhang S, Wang G, Zhao S, Zhu Y, Wu Y, Chen C 2011 J. Opt. Soc. Am. B: Opt. Phys. 28 2236
[46]	Yu P, Wu L M, Zhou L J, Chen L 2014 J. Am. Chem. Soc. 136 480
[47]	Zhao S, Gong P, Luo S, Bai L, Lin Z, Tang Y, Zhou Y, Hong M, Luo J 2015 Angew. Chem. Int. Ed. 54 4217
[48]	Jiang X, Luo S, Kang L, Gong P, Huang H, Wang S, Lin Z, Chen C 2015 ACS Photonics 2 1183
[49]	Chen C T, Liu L J, Wang X Y 2014 Physics 43 520(in Chinese) [陈创天, 刘丽娟, 王晓洋 2014 物理 43 520]
[50]	Wang X, Wang Y, Zhang B, Zhang F, Yang Z, Pan S 2017 Angew. Chem. Int. Ed. 56 14119
[51]	Zou G, Ye N, Huang L, Lin X 2011 J. Am. Chem. Soc. 133 20001
[52]	Kang L, Lin Z, Qin J, Chen C 2013 Sci. Rep. 3 1366
[53]	Kang L, Luo S, Peng G, Ye N, Wu Y, Chen C, Lin Z 2015 Inorg. Chem. 54 10533
[54]	Wu H, Pan S, Poeppelmeier K R, Li H, Jia D, Chen Z, Fan X, Yang Y, Rondinelli J M, Luo H 2011 J. Am. Chem. Soc. 133 7786
[55]	Yu H, Wu H, Pan S, Yang Z, Su X, Zhang F 2012 J. Mater. Chem. 22 9665
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[59]	Cong R, Wang Y, Kang L, Zhou Z, Lin Z, Yang T 2015 Inorg. Chem. Front. 2 170
[60]	Zhang B, Shi G, Yang Z, Zhang F, Pan S 2017 Angew. Chem. Int. Ed. 56 3916
[61]	Belokoneva E L, Stefanovich S Y, Dimitrova O V, Ivanova A G 2002 Zh. Neorg. Khim. 47 370
[62]	Liang F, Kang L, Gong P, Lin Z, Wu Y 2017 Chem. Mater. 29 7098
[63]	Shi G, Wang Y, Zhang F, Zhang B, Yang Z, Hou X, Pan S, Poeppelmeier K R 2017 J. Am. Chem. Soc. 139 10645
[64]	Wang Y, Zhang B, Yang Z, Pan S 2018 Angew. Chem. Int. Ed. 57 2150
[65]	Luo M, Liang F, Song Y, Zhao D, Xu F, Ye N, Lin Z 2018 J. Am. Chem. Soc. 140 3884
[66]	Petrov V 2015 Prog. Quantum Electron. 42 1
[67]	Wu K, Yang Z, Pan S 2016 Angew. Chem. Int. Ed. 55 6712
[68]	Wu K, Zhang B, Yang Z, Pan S 2017 J. Am. Chem. Soc. 139 14885
[69]	Liang F, Kang L, Lin Z, Wu Y 2017 Cryst. Growth Des. 17 2254
[70]	Li C, Yin W L, Gong P F, Li X S, Zhou M L, Mar A, Lin Z S, Yao J Y, Wu Y C, Chen C T 2016 J. Am. Chem. Soc. 138 6135
[71]	Halasyamani P S, Poeppelmeier K R 1998 Chem. Mater. 10 2753
[72]	Banerjee S, Malliakas C D, Jang J I, Ketterson J B, Kanatzidis M G 2008 J. Am. Chem. Soc. 130 12270
[73]	Bera T K, Song J H, Freeman A J, Jang J I, Ketterson J B, Kanatzidis M G 2008 Angew. Chem. Int. Ed. 47 7828
[74]	Bera T K, Jang J I, Song J H, Malliakas C D, Freeman A J, Ketterson J B, Kanatzidis M G 2010 J. Am. Chem. Soc. 132 3484
[75]	Hanna D C, Rutt H N, Stanley C R, Smith R C, Lutherda B 1972 IEEE J. Quantum Electron. 8 317
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[77]	Liu B W, Zeng H Y, Jiang X M, Wang G E, Li S F, Xu L, Guo G C 2016 Chem. Sci. 7 6273
[78]	Lekse J W, Moreau M A, McNerny K L, Yeon J, Halasyamani P S, Aitken J A 2009 Inorg. Chem. 48 7516
[79]	Liang F, Kang L, Lin Z, Wu Y, Chen C 2017 Coord. Chem. Rev. 333 57
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Vol. 67, Issue 11 - 2018-06-05

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