Syntheses, structures, and characterizations of a new second-order nonlinear optical material: Pb2(SeO3)(NO3)2

• Published in: Journal of alloys and compounds 2015-08, Vol.640, p.39-44
• Main Authors: Meng, Chang-Yu, Geng, Lei, Chen, Wen-Ting, Wei, Ming-Fang, Dai, Kai, Lu, Hong-Yan, Cheng, Wen-Dan
• Format: Article
• Language: English
• Subjects: Hydrothermal synthesis; Pb2(SeO3)(NO3)2; SHG; X-ray diffraction
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2015.04.021

[Display omitted] •The new polar compound Pb2(SeO3)(NO3)2 was synthesized by the conventional hydrothermal method.•The compound was characterized structurally and optically, showing SHG efficiency about 2 times that of KDP.•The electronic band structures and density of states are investigated theoretically. A new polar compound Pb2(SeO3)(NO3)2 was synthesized by the conventional facile hydrothermal method at middle temperature 200°C and characterized by X-ray single crystal diffraction, powder diffraction, UV–vis−NIR optical absorption spectrum and infrared spectrum. It crystallizes in the orthorhombic system, space group Pmn21 with a=5.4669(3)Å, b=10.3277(6)Å, c=7.2610(4)Å, V=409.96(4)Å3. The compound features a 2D [Pb2(SeO3)]2∞ architectures composed of SeO3 and PbO2/PbO3 units. Two unequivalent N(1)O3 and N(2)O3 units is inserted between adjacent [Pb2(SeO3)]2∞ layers to stabilize the whole crystal structure. Second-harmonic generation (SHG) efficiency has been evaluated for powder Pb2(SeO3)(NO3)2 samples, showing about 2 times that of KDP reference. Moreover, the compound can achieve I-type phase-matching according to measurements by the Kurtz–Perry method. Theoretical investigations based on the first-principle DFT method were also performed to gain further insights into the crystal structure and optical properties relationship. The calculated band gap value of 3.38eV is consistent with the optical reflectance measurements value of 3.76eV.