Combination of d(10)-cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials
Bashir, B (Bashir, Beenish); Zhang, BB (Zhang, Bingbing); Pan, SL (Pan, Shilie); Yang, ZH (Yang, Zhihua)
2018
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
Volume758Issue:8Pages:85-90
Abstract

In d(10) systems, the strong p-d interaction between (O-p and Zn/Cd-d) increases the bandwidth of valence band and shrinks band gap, which limited their commercial application in numerous devices (e.g., lightemitting diodes, lasers, and transistors). To overcome these limitations, the fluorine anions are introduced that decrease the intensity of cation-anion (Zn/Cd-O) bonding, shift the energy levels, and consequently tune the electronic and optical properties of d(10) borate/carbonate systems such as in BaZnBO3F, BaZnCO3F2, KCdCO3F, and RbCdCO3F. Moreover, large polarizability of F anions makes the [Zn/CdO3F2] polyhedral (as a secondary building units (SBU)) an active NLO unit for the enhancement of second harmonic generation (SHG). Thus, the functionality of d(10) cations (Zn, Cd) is consolidated with F anions to influence the electronic structure and optical properties of d(10) borate/carbonate systems by using ab initio approach. In addition, an effective strategy is developed for the choice of appropriate cations, which can make d(10) borate/carbonate fluoride system an excellent candidate for laser, window, and lens applications in the UV/DUV spectral region.

Keywordd(10)-based Borate/carbonate Systems Ab Initio Calculation Changes In nonlInear Optical Properties
DOI10.1016/j.jallcom.2018.05.109
Indexed BySCI
WOS IDWOS:000433612200012
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Document Type期刊论文
Identifierhttp://ir.xjipc.cas.cn/handle/365002/5509
Collection中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
Corresponding AuthorPan, SL (Pan, Shilie); Yang, ZH (Yang, Zhihua)
Affiliation1.Chinese Acad Sci, CAS Key Lab Funct Mat & Devices Special Environm, Xinjiang Tech Inst Phys & Chem, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Bashir, B ,Zhang, BB ,Pan, SL ,et al. Combination of d(10)-cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2018,758(8):85-90.
APA Bashir, B ,Zhang, BB ,Pan, SL ,&Yang, ZH .(2018).Combination of d(10)-cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials.JOURNAL OF ALLOYS AND COMPOUNDS,758(8),85-90.
MLA Bashir, B ,et al."Combination of d(10)-cations and fluorine anion as active participants to design novel borate/carbonate nonlinear optical materials".JOURNAL OF ALLOYS AND COMPOUNDS 758.8(2018):85-90.
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