四川大学学报（自然科学版）2012，Vol.49Issue(3)：639-643,5.DOI:10.3969/j.issn.0490-6756.2012.03.030
三环喹唑啉及其衍生物的电荷传输性质研究
Study on charge transport properties of tricycloquinazoline and its derivatives
摘要
Abstract
Charge transport properties of tricycloquinazoline and its derivatives have been investigated theoretically on the basis of semi-classical Marcus theory and density functional theory at B3LYP/6-31G** level. The results show that the hole-transporting rate of sulfur methyl substitutes, 1. 77×1012 s-1 , is the same as its electron-transporting rate. This predicts that sulfur methyl substitutes can be used as the hole-transporting and electron-transporting materials. The hole-transporting carrier mobility ft+ and rate constant k+ of hydroxyl substitutes, alkoxy substitutes and sulphur substitutes are one order of magnitude higher than those of TOH and HATOH liquid crystal molecules and two orders of magnitude higher than their electron-transporting carrier mobility and rate constant. It shows that choosing tricycloquinazoline as rigid core to synthesis discotic liquid crystal semi-conductor materials is helpful for hole-transporting and can be used as a good hole-transporting material.关键词
三环喹唑啉/电荷传输性质/液晶半导体/密度泛函理论Key words
tricycloquinazoline, Charge transport properties, liquid crystal semiconductor,DFT分类
化学化工引用本文复制引用
陈自然..三环喹唑啉及其衍生物的电荷传输性质研究[J].四川大学学报（自然科学版）,2012,49(3):639-643,5.基金项目
四川省科技厅科技支撑项目(2011ZG0247) （2011ZG0247）
四川省教育厅重点项目(11ZA206) （11ZA206）
