{"title":"有机发光二极管的硅材料设计与多尺度电荷输运模拟","authors":"H. Kaji","doi":"10.1117/12.2595137","DOIUrl":null,"url":null,"abstract":"In this study, we will present two topics. One is a systematic in silico material design for thermally activated delayed fluorescence (TADF) with very fast reverse intersystem crossing (RISC). The other is our recently-developed multiscale charge transport simulation based on the combination of quantum chemical calculations, molecular dynamics simulations, and kinetic Monte Carlo simulations. Using the simulation, we will investigate what happens in the emitter layer of organic light-emitting diodes.","PeriodicalId":19672,"journal":{"name":"Organic and Hybrid Light Emitting Materials and Devices XXV","volume":"45 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"In silico material design and multiscale charge transport simulation for OLEDs\",\"authors\":\"H. Kaji\",\"doi\":\"10.1117/12.2595137\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"In this study, we will present two topics. One is a systematic in silico material design for thermally activated delayed fluorescence (TADF) with very fast reverse intersystem crossing (RISC). The other is our recently-developed multiscale charge transport simulation based on the combination of quantum chemical calculations, molecular dynamics simulations, and kinetic Monte Carlo simulations. Using the simulation, we will investigate what happens in the emitter layer of organic light-emitting diodes.\",\"PeriodicalId\":19672,\"journal\":{\"name\":\"Organic and Hybrid Light Emitting Materials and Devices XXV\",\"volume\":\"45 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Organic and Hybrid Light Emitting Materials and Devices XXV\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1117/12.2595137\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Organic and Hybrid Light Emitting Materials and Devices XXV","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1117/12.2595137","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
In silico material design and multiscale charge transport simulation for OLEDs
In this study, we will present two topics. One is a systematic in silico material design for thermally activated delayed fluorescence (TADF) with very fast reverse intersystem crossing (RISC). The other is our recently-developed multiscale charge transport simulation based on the combination of quantum chemical calculations, molecular dynamics simulations, and kinetic Monte Carlo simulations. Using the simulation, we will investigate what happens in the emitter layer of organic light-emitting diodes.
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