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Download Hi-Res ImageDownload to MS-PowerPointCite This:Chem. Mater. 2019, 31, 8, 2807-2813
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Module-Analysis-Assisted Design of Deep Ultraviolet Fluorooxoborates with Extremely Large Gap and High Structural Stability

  • Zhihua Yang*
    Zhihua Yang
    CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China
    *E-mail: [email protected] (Z.Y.).
    More by Zhihua Yang
    • , 
  • Bing-Hua Lei
    Bing-Hua Lei
    CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China
    Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China
    More by Bing-Hua Lei
    • , 
  • Wenyao Zhang
    Wenyao Zhang
    CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China
    Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China
    More by Wenyao Zhang
    • , and 
  • Shilie Pan*
    Shilie Pan
    CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China
    *E-mail: [email protected] (S.P.).
    More by Shilie Pan
    Orcidhttp://orcid.org/0000-0003-4521-4507
Cite this: Chem. Mater. 2019, 31, 8, 2807–2813
Publication Date (Web):March 5, 2019
https://doi.org/10.1021/acs.chemmater.8b05175
Copyright © 2019 American Chemical Society
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Abstract

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The diversity of potential structures and the competition of material functionalities make material design still a big challenge. Here, we use down-to-top design by screening functional modules to realize targeted design of deep ultraviolet (DUV, <200 nm) nonlinear optical (NLO) materials. By adjusting boron–oxygen–fluorine configurations, we analyze the functional modules that can balance the competition between the UV transmittance and the second harmonic generation response, two key functionalities in the DUV region. Among these units, the BO3F module is screened as the optimal module with both large energy gap and second-order microscopic susceptibility. As a demonstration, we introduce the BO3F module to Sr2Be2B2O7, an excellent NLO material suffering from instability. The calculation results indicate that this introduction not only eliminates instability issue but show that the artificial compounds all have the shortest DUV cutoff edge in the commercial borate systems. Compared with that of KBe2BO3F2, the sole crystal used to produce DUV, their cutoff edges have about 20 nm blue shift.

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The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.chemmater.8b05175.

  • Structures of fluorooxoborates; spanning of p orbitals of fluorine; structural information of thirteen alkali-metal fluorooxoborates and one ammonia-fluorooxoborate (PDF)

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