Alignment of Polar Moieties Leading to Strong Second Harmonic Response in KCsMoP2O9,Chemistry of Materials

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Alignment of Polar Moieties Leading to Strong Second Harmonic Response in KCsMoP2O9
Chemistry of Materials ( IF 7.2 ) Pub Date : 2020-03-13 , DOI: 10.1021/acs.chemmater.0c00610
Tuohetijiang Baiheti _{1,

2} , Shujuan Han _{1,

2} , Abudukadi Tudi _{1,

2} , Zhihua Yang _{1,

2} , Shilie Pan _{1,

2}

Affiliation

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.

中文翻译：

极性部分的排列导致KCsMoP ₂ O _9中强烈的二次谐波响应

MoO ₆八面体和PO ₄四面体的组合产生了一种新的非线性光学晶体KCsMoP ₂ O ₉。据我们所知，它在所报道的钼酸盐，磷酸盐和钼磷酸盐中表现出最强的粉末二次谐波生成（SHG）响应，是1064 nm时KDP的27倍。同时，它具有比其他钼酸盐短的紫外线截止边缘（约260 nm）。第一性原理的电子结构分析表明，强烈的SHG响应源于被占据状态下O-2 p轨道的结构性对准以及未被占据状态下Mo-O轨道的活跃相互作用。

更新日期：2020-04-23

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