Xuefan Wang, Yan Xiao, Wenjing Tan, Hongbo Huang, Daqing Yang, Ying Wang and Bingbing Zhang
{"title":"计算机辅助筛选钼酸铋非线性光学晶体 γ-Bi2MoO6","authors":"Xuefan Wang, Yan Xiao, Wenjing Tan, Hongbo Huang, Daqing Yang, Ying Wang and Bingbing Zhang","doi":"10.1039/D4QI01781A","DOIUrl":null,"url":null,"abstract":"<p >Nonlinear optical (NLO) materials are key components of laser systems that extend their frequency and module laser beam. In this case, d<small><sup>0</sup></small> transition metals (d<small><sup>0</sup></small>-TMs) and cations with stereochemically active lone pairs (SCALPs) can induce asymmetric coordination environment in crystals owing to second-order Jahn–Teller (SOJT) effects and accordingly are beneficial in enhancing NLO properties. In this work, the first-principles screening method was used to search for NLO materials in a bismuth molybdate system. Finally, <em>γ</em>-Bi<small><sub>2</sub></small>MoO<small><sub>6</sub></small> and Bi<small><sub>10</sub></small>Mo<small><sub>3</sub></small>O<small><sub>24</sub></small> were screened and synthesized <em>via</em> high-temperature solid-state synthesis. <em>γ</em>-Bi<small><sub>2</sub></small>MoO<small><sub>6</sub></small> showed a strong second harmonic generation (SHG) response (9.9 × KDP), large birefringence (0.21 at 1064 nm), and appropriate band gap (2.57 eV). This work presents systematic research on the application of bismuth molybdate systems as nonlinear optical materials and provides a reference for their further development.</p>","PeriodicalId":79,"journal":{"name":"Inorganic Chemistry Frontiers","volume":" 21","pages":" 7364-7373"},"PeriodicalIF":6.4000,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Computer-aided screening of bismuth molybdates nonlinear optical crystals γ-Bi2MoO6†\",\"authors\":\"Xuefan Wang, Yan Xiao, Wenjing Tan, Hongbo Huang, Daqing Yang, Ying Wang and Bingbing Zhang\",\"doi\":\"10.1039/D4QI01781A\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >Nonlinear optical (NLO) materials are key components of laser systems that extend their frequency and module laser beam. In this case, d<small><sup>0</sup></small> transition metals (d<small><sup>0</sup></small>-TMs) and cations with stereochemically active lone pairs (SCALPs) can induce asymmetric coordination environment in crystals owing to second-order Jahn–Teller (SOJT) effects and accordingly are beneficial in enhancing NLO properties. In this work, the first-principles screening method was used to search for NLO materials in a bismuth molybdate system. Finally, <em>γ</em>-Bi<small><sub>2</sub></small>MoO<small><sub>6</sub></small> and Bi<small><sub>10</sub></small>Mo<small><sub>3</sub></small>O<small><sub>24</sub></small> were screened and synthesized <em>via</em> high-temperature solid-state synthesis. <em>γ</em>-Bi<small><sub>2</sub></small>MoO<small><sub>6</sub></small> showed a strong second harmonic generation (SHG) response (9.9 × KDP), large birefringence (0.21 at 1064 nm), and appropriate band gap (2.57 eV). This work presents systematic research on the application of bismuth molybdate systems as nonlinear optical materials and provides a reference for their further development.</p>\",\"PeriodicalId\":79,\"journal\":{\"name\":\"Inorganic Chemistry Frontiers\",\"volume\":\" 21\",\"pages\":\" 7364-7373\"},\"PeriodicalIF\":6.4000,\"publicationDate\":\"2024-09-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Inorganic Chemistry Frontiers\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.rsc.org/en/content/articlelanding/2024/qi/d4qi01781a\",\"RegionNum\":1,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Inorganic Chemistry Frontiers","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2024/qi/d4qi01781a","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Computer-aided screening of bismuth molybdates nonlinear optical crystals γ-Bi2MoO6†
Nonlinear optical (NLO) materials are key components of laser systems that extend their frequency and module laser beam. In this case, d0 transition metals (d0-TMs) and cations with stereochemically active lone pairs (SCALPs) can induce asymmetric coordination environment in crystals owing to second-order Jahn–Teller (SOJT) effects and accordingly are beneficial in enhancing NLO properties. In this work, the first-principles screening method was used to search for NLO materials in a bismuth molybdate system. Finally, γ-Bi2MoO6 and Bi10Mo3O24 were screened and synthesized via high-temperature solid-state synthesis. γ-Bi2MoO6 showed a strong second harmonic generation (SHG) response (9.9 × KDP), large birefringence (0.21 at 1064 nm), and appropriate band gap (2.57 eV). This work presents systematic research on the application of bismuth molybdate systems as nonlinear optical materials and provides a reference for their further development.