高等学校化学学报2013，Vol.34Issue(6)：1490-1496,7.DOI:10.7503/cjcu20120887
吲哚并咔唑类衍生物载流子传输性质的理论研究
Theoretical Study on the Carrier Transport Properties of Indolo [3,2-b] carbazole Derivatives
摘要
Abstract
The influence of introduction of chlorine and long alkyl side chains on the hole transport properties of indolo[3,2-b] carbazole derivatives was investigated by combining density functional theory (DFT) with Marcus theory in hopping regime.The results show that the introduction of chlorine atoms induces more delocalized HOMO of 2,8-dichloro-indolo [3,2-b] carbazole (2) and 2,8-dichloro-5,11-dihexyl-indole [3,2-b] carbazole (3) than indolo [3,2-b] carbazole (1),while the LUMO is just the opposite.Besides,both the HOMO/LUMO energy levels and the reorganization energies of compounds 2 and 3 are lower than those of compound 1,and the former is ascribed to chlorine exerting conjugate effect to HOMO but electron-withdrawing effect to LUMO.With the introduction of both chlorine and long alkyl side chains on indolo [3,2-b] carbazole derivatives,compound 3 has higher mobility,which is the result of denser intermolecular packing of dimer A in compound 3 than compounds 1 and 2,thus larger electronic coupling and higher the mobility are measured for compound 3.The results obtained from the band model are consistent with those calculated by hopping regime.Finally,our calculation clarify again in theory that rational chemical modification can improve the carrier transport property of indolo [3,2-b] carbazole derivatives.关键词
吲哚并咔唑衍生物/传输材料/载流子传输/密度泛函理论/能带模型Key words
Indolo [3,2-b] carbazole derivative / Transport material/ Carrier transport/ Density functional theory/ Band model分类
化学化工引用本文复制引用
王光宇,段雨爱,耿允,张冰,汤肖丹,吴水星,郝立柱,苏忠民..吲哚并咔唑类衍生物载流子传输性质的理论研究[J].高等学校化学学报,2013,34(6):1490-1496,7.基金项目
国家"九七三"计划项目(批准号:2009CB623605)、国家自然科学基金(批准号:20903020和21131001)和吉林省科技发展计划项目(批准号:201201071)资助. （批准号:2009CB623605）
