第44卷第1期2023年1月Vol.44No.1Jan.,2023发光学报CHINESEJOURNALOFLUMINESCENCEOLED发光材料的理论计算与分子设计刘美惠，彭谦*（中国科学院大学化学科学学院，北京100049）摘要：数次有机发光二极管（OLED）器件效率的突破均源于有机电致发光新机制的发现和有机发光材料的创新。理论探究有机分子激发态的形成和衰变过程可以加深理解发光的微观机理，促进发光材料分子的研发。本文简要介绍了热振动关联函数（TVCF）的速率理论，及其在荧光、磷光和热激活延迟小分子材料中的应用。针对这三类小分子材料，我们揭示了其发光机理，建立了分子结构与性质之间的关系，提出了表征效率的描述符，并理论设计了优良的OLED发光分子。关键词：OLED发光材料；分子描述符；热振动关联函数；激发态衰减速率常数；发光量子效率中图分类号：O482.31文献标识码：ADOI：10.37188/CJL.20220319TheoreticalCalculationandMolecularDesignofLight-emittingMaterialsforOLEDLIUMeihui，PENGQian*（SchoolofChemicalSciences，UniversityofChineseAcademyofSciences，Beijing100049，China）*CorrespondingAuthor，E-mail：qianpeng@ucas.ac.cnAbstract：Thankstothediscoveryofnewmechanismsoforganicelectroluminescenceandtheinnovationoforganiclight-emittingmaterials，severalbreakthroughshavebeenmadeintheefficiencyoforganiclight-emittingdiode（OLED）device.Theoreticalexplorationoftheformationanddecayprocessesofexcitedstatesoforganicmoleculescandeepentheunderstandingofthemechanismofelectroluminescenceandboostthedevelopmentofmolecularmate‐rials.Thisreviewbrieflyintroducestheratetheoryofthermalvibrationcorrelationfunction（TVCF）anditsapplica‐tionsinfluorescence，phosphorescenceandthermallyactivateddelayedfluorescencesmallmolecularmaterials.Forthesethreekindsofmaterials，theirlight-emittingmechanismshavebeenrevealed，therelationshipsbetweenmolec‐ularstructureandpropertieshavebeenestablished，thedescriptorsofefficiencieshavebeenproposed，andthentheexcellentOLEDlight-emittingmoleculeshavebeendesignedtheoreticallyfromprinciples.Keywords：OLEDlight-emittingmaterials；moleculardescriptor；thermalvibrationcorrelationfunction；excitedstatedecayrateconstant；luminescencequantumefficien...
