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) | |
刊名 | JOURNAL OF ALLOYS AND COMPOUNDS |
2018 | |
卷号 | 758期号:8页码:85-90 |
关键词 | d(10)-based Borate/carbonate Systems Ab Initio Calculation Changes In nonlInear Optical Properties |
ISSN号 | 0925-8388 |
DOI | 10.1016/j.jallcom.2018.05.109 |
英文摘要 | 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. |
WOS记录号 | WOS:000433612200012 |
内容类型 | 期刊论文 |
源URL | [http://ir.xjipc.cas.cn/handle/365002/5509] |
专题 | 新疆理化技术研究所_中国科学院特殊环境功能材料与器件重点试验室 新疆理化技术研究所_材料物理与化学研究室 |
通讯作者 | Pan, SL (Pan, Shilie); Yang, ZH (Yang, Zhihua) |
作者单位 | 1.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 |
推荐引用方式 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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