Abstract
Design of functional materials with targeted properties is a challenge because of the diversity of their potential structures. The functional performances of materials are mainly determined by the chemistry and electronic structure of modules consisting of local atomic groups with special arrangements. Tetrahedral modules are excellent modules for designing deep-ultraviolet/ultraviolet (UV) nonlinear optical (NLO) materials, but they are rarely favored due to their unpredictable optical anisotropy and second harmonic generation (SHG) response. In this work, we have developed a module-guided ab initio approach for evaluating the optical anisotropy of tetrahedral modules. The application of this method indicates that the tetrahedral modules with a specific arrangement will enhance the optical anisotropy of materials. With the functional modules consisting of tetrahedral modules and rare-earth cations, new high-performance rare-earth phosphates were assembled. These materials are promising deep-UV NLO materials because of their appropriate birefringences, large band gaps, moderate SHG responses, and easy to obtain large size crystals.
| Original language | English |
|---|---|
| Pages (from-to) | 10726-10733 |
| Number of pages | 8 |
| Journal | Journal of the American Chemical Society |
| Volume | 140 |
| Issue number | 34 |
| DOIs | |
| Publication status | Published - Aug 29 2018 |
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ASJC Scopus subject areas
- Catalysis
- Chemistry(all)
- Biochemistry
- Colloid and Surface Chemistry
Cite this
Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials. / Lei, Bing Hua; Yang, Zhihua; Yu, Hongwei; Cao, Chao; Li, Zhi; Hu, Cong; Poeppelmeier, Kenneth R; Pan, Shilie.
In: Journal of the American Chemical Society, Vol. 140, No. 34, 29.08.2018, p. 10726-10733.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Module-Guided Design Scheme for Deep-Ultraviolet Nonlinear Optical Materials
AU - Lei, Bing Hua
AU - Yang, Zhihua
AU - Yu, Hongwei
AU - Cao, Chao
AU - Li, Zhi
AU - Hu, Cong
AU - Poeppelmeier, Kenneth R
AU - Pan, Shilie
PY - 2018/8/29
Y1 - 2018/8/29
N2 - Design of functional materials with targeted properties is a challenge because of the diversity of their potential structures. The functional performances of materials are mainly determined by the chemistry and electronic structure of modules consisting of local atomic groups with special arrangements. Tetrahedral modules are excellent modules for designing deep-ultraviolet/ultraviolet (UV) nonlinear optical (NLO) materials, but they are rarely favored due to their unpredictable optical anisotropy and second harmonic generation (SHG) response. In this work, we have developed a module-guided ab initio approach for evaluating the optical anisotropy of tetrahedral modules. The application of this method indicates that the tetrahedral modules with a specific arrangement will enhance the optical anisotropy of materials. With the functional modules consisting of tetrahedral modules and rare-earth cations, new high-performance rare-earth phosphates were assembled. These materials are promising deep-UV NLO materials because of their appropriate birefringences, large band gaps, moderate SHG responses, and easy to obtain large size crystals.
AB - Design of functional materials with targeted properties is a challenge because of the diversity of their potential structures. The functional performances of materials are mainly determined by the chemistry and electronic structure of modules consisting of local atomic groups with special arrangements. Tetrahedral modules are excellent modules for designing deep-ultraviolet/ultraviolet (UV) nonlinear optical (NLO) materials, but they are rarely favored due to their unpredictable optical anisotropy and second harmonic generation (SHG) response. In this work, we have developed a module-guided ab initio approach for evaluating the optical anisotropy of tetrahedral modules. The application of this method indicates that the tetrahedral modules with a specific arrangement will enhance the optical anisotropy of materials. With the functional modules consisting of tetrahedral modules and rare-earth cations, new high-performance rare-earth phosphates were assembled. These materials are promising deep-UV NLO materials because of their appropriate birefringences, large band gaps, moderate SHG responses, and easy to obtain large size crystals.
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U2 - 10.1021/jacs.8b03057
DO - 10.1021/jacs.8b03057
M3 - Article
VL - 140
SP - 10726
EP - 10733
JO - Journal of the American Chemical Society
JF - Journal of the American Chemical Society
SN - 0002-7863
IS - 34
ER -