chenxu li, Abudukadi Tudi, Huanhuan Cheng, Qingyu Liu, Zhihua Yang, Shilie Pan
{"title":"通过第一原理高通量筛选,在羟硼酸盐中发现具有目标平衡性能的短波长非线性光学材料","authors":"chenxu li, Abudukadi Tudi, Huanhuan Cheng, Qingyu Liu, Zhihua Yang, Shilie Pan","doi":"10.1039/d4qi02234c","DOIUrl":null,"url":null,"abstract":"Aiming to discover short-wavelength ultraviolet (UV) excellent nonlinear optical (NLO) materials, we used the first-principles high-throughput screening pipeline for hydroxyborate NLO materials. We systematically assessed over 222 non-centrosymmetric (NCS) compounds from 718 hydroxyborates in the Inorganic Crystal Structure Database (ICSD), employing screening criteria based on band gaps, the shortest phase-matching (PM) wavelengths, and second harmonic generation (SHG) coefficients. Three crystals are identified as promising short-wavelength UV NLO materials, with their PM SHG capacity extending to solar blind region (200-280 nm). Additionally, an investigation on the relationship among the birefringence, the dimensionality of the B−O/OH anionic framework, and the (A + OH)/B (where A represents metal cations) ratio was conducted on screened hydroxyborates to illuminate the exploration of hydroxyborates with desirable short PM wavelengths for NLO properties.","PeriodicalId":79,"journal":{"name":"Inorganic Chemistry Frontiers","volume":null,"pages":null},"PeriodicalIF":6.1000,"publicationDate":"2024-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Shooting short-wavelength nonlinear optical materials with targeted balance performances in hydroxyborates through first-principles high-throughput screening\",\"authors\":\"chenxu li, Abudukadi Tudi, Huanhuan Cheng, Qingyu Liu, Zhihua Yang, Shilie Pan\",\"doi\":\"10.1039/d4qi02234c\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Aiming to discover short-wavelength ultraviolet (UV) excellent nonlinear optical (NLO) materials, we used the first-principles high-throughput screening pipeline for hydroxyborate NLO materials. We systematically assessed over 222 non-centrosymmetric (NCS) compounds from 718 hydroxyborates in the Inorganic Crystal Structure Database (ICSD), employing screening criteria based on band gaps, the shortest phase-matching (PM) wavelengths, and second harmonic generation (SHG) coefficients. Three crystals are identified as promising short-wavelength UV NLO materials, with their PM SHG capacity extending to solar blind region (200-280 nm). Additionally, an investigation on the relationship among the birefringence, the dimensionality of the B−O/OH anionic framework, and the (A + OH)/B (where A represents metal cations) ratio was conducted on screened hydroxyborates to illuminate the exploration of hydroxyborates with desirable short PM wavelengths for NLO properties.\",\"PeriodicalId\":79,\"journal\":{\"name\":\"Inorganic Chemistry Frontiers\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":6.1000,\"publicationDate\":\"2024-10-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Inorganic Chemistry Frontiers\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1039/d4qi02234c\",\"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://doi.org/10.1039/d4qi02234c","RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Shooting short-wavelength nonlinear optical materials with targeted balance performances in hydroxyborates through first-principles high-throughput screening
Aiming to discover short-wavelength ultraviolet (UV) excellent nonlinear optical (NLO) materials, we used the first-principles high-throughput screening pipeline for hydroxyborate NLO materials. We systematically assessed over 222 non-centrosymmetric (NCS) compounds from 718 hydroxyborates in the Inorganic Crystal Structure Database (ICSD), employing screening criteria based on band gaps, the shortest phase-matching (PM) wavelengths, and second harmonic generation (SHG) coefficients. Three crystals are identified as promising short-wavelength UV NLO materials, with their PM SHG capacity extending to solar blind region (200-280 nm). Additionally, an investigation on the relationship among the birefringence, the dimensionality of the B−O/OH anionic framework, and the (A + OH)/B (where A represents metal cations) ratio was conducted on screened hydroxyborates to illuminate the exploration of hydroxyborates with desirable short PM wavelengths for NLO properties.