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

被引：45

作者：

Baiheti, Tuohetijiang ^{[1
,2
]}

Han, Shujuan ^{[1
,2
]}

Tudi, Abudukadi ^{[1
,2
]}

Yang, Zhihua ^{[1
,2
]}

Pan, Shilie ^{[1
,2
]}

机构：

[1] Chinese Acad Sci, Xinjiang Key Lab Elect Informat Mat & Devices, Xinjiang Tech Inst Phys & Chem, CAS Key Lab Funct Mat & Devices Special Environm, Urumqi 830011, Peoples R China

[2] Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China

来源：

CHEMISTRY OF MATERIALS | 2020年 / 32卷 / 07期

基金：

中国国家自然科学基金;

关键词：

NONLINEAR-OPTICAL MATERIAL; CRYSTAL-CHEMISTRY; GENERATION; CATIONS; IODATE; PHOSPHATES; OXIDES; CHAINS; ROUTE; LAYER;

D O I：

10.1021/acs.chemmater.0c00610

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：3297 / 3303

页数：7

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