Journal
CHEMISTRY OF MATERIALS
Volume 32, Issue 7, Pages 3297-3303Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.0c00610
Keywords
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Funding
- National Natural Science Foundation of China [U1703127, 51972336, 61835014]
- Xinjiang Outstanding Young Scientific and Technological Talents [2018Q004]
- Tianshan Innovation Team Program [2018D14001]
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The combination of the MoO6 octahedra and PO4 tetrahedra generates a new nonlinear optical crystal, KCsMoP2O9. To the best of our acknowledge, it exhibits the strongest powder second harmonic generation (SHG) response among the reported molybdates, phosphates, and molybdophosphates, 27 times that of KDP at 1064 nm. Meanwhile, it possesses a shorter UV cutoff edge (about 260 nm) than other molybdates. First-principles electronic structure analyses suggest that the strong SHG response originates from constructive alignment of O-2p orbitals in the occupied states and vibrant interaction of Mo-O orbitals in the unoccupied states.
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