Jiawei Zhao, Wei Wei, Meihui Chen, Yanna Chen, Donghai An
{"title":"Syntheses, structures and characterization of noncentrosymmetric MZnPO<sub>4</sub> (M = K, NH<sub>4</sub>).","authors":"Jiawei Zhao, Wei Wei, Meihui Chen, Yanna Chen, Donghai An","doi":"10.1039/d4dt02530j","DOIUrl":null,"url":null,"abstract":"<p><p>Two phosphates, KZnPO<sub>4</sub> and NH<sub>4</sub>ZnPO<sub>4</sub>, were successfully synthesized using a solid-state reaction method and characterized <i>via</i> single-crystal X-ray diffraction. Both of their structures feature a three-way skeleton composed of isolated PO<sub>4</sub> and ZnO<sub>4</sub> tetrahedra, with K<sup>+</sup>/NH<sub>4</sub><sup>+</sup> cations occupying the spaces within the frameworks to balance charges. These compounds are isostructural and crystallize in the noncentrosymmetric <i>P</i>6<sub>3</sub> space group. Their structures were compared, revealing that non-centrosymmetric (NCS) KZnPO<sub>4</sub> and NH<sub>4</sub>ZnPO<sub>4</sub> exhibit second harmonic generation (SHG) responses of 0.4 × KDP and 1 × KDP, respectively. Furthermore, by combining the electronic structure and SHG density calculations, we examined the effects of ZnO<sub>4</sub> tetrahedra on the SHG response of KZnPO<sub>4</sub> and NH<sub>4</sub>ZnPO<sub>4</sub>.</p>","PeriodicalId":3,"journal":{"name":"ACS Applied Electronic Materials","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Electronic Materials","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4dt02530j","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"ENGINEERING, ELECTRICAL & ELECTRONIC","Score":null,"Total":0}
引用次数: 0
Abstract
Two phosphates, KZnPO4 and NH4ZnPO4, were successfully synthesized using a solid-state reaction method and characterized via single-crystal X-ray diffraction. Both of their structures feature a three-way skeleton composed of isolated PO4 and ZnO4 tetrahedra, with K+/NH4+ cations occupying the spaces within the frameworks to balance charges. These compounds are isostructural and crystallize in the noncentrosymmetric P63 space group. Their structures were compared, revealing that non-centrosymmetric (NCS) KZnPO4 and NH4ZnPO4 exhibit second harmonic generation (SHG) responses of 0.4 × KDP and 1 × KDP, respectively. Furthermore, by combining the electronic structure and SHG density calculations, we examined the effects of ZnO4 tetrahedra on the SHG response of KZnPO4 and NH4ZnPO4.
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