%0 Journal Article
%T Lithium-doped tris (8-hydroxyquinoline) aluminum studied by density functional theory<br>Li掺杂8-羟基喹啉铝的密度泛函理论研究
%A Xie Xiao-Dong
%A Hao Yu-Ying
%A Zhang Ri-Guang
%A Wang Bao-Jun
%A <br>解晓东
%A 郝玉英
%A 章日光
%A 王宝俊
%J 物理学报
%D 2012
%I 
%X The geometry, the frontier molecular orbital and the charge transfer property of lithium (Li) doped tris (8-hydroxyquinoline) aluminum (Alq3) are investigated by the density functional theory (DFT) method. The calculated results show that in the Li-doped Alq3 system, Li-N and Li-O bonds are formed and Li-Alq3 electron transfer complexes are obtained. The incomplete electron transfer from Li atoms to the pyridine side of Alq3 results in donor level in the band gap of Alq3, a typical n-type doping formation, which can improve efficiently the electron transport efficiency. However heavy Li doping can induce the dissociation of Alq3, which leads to the decline of electron transport ability. When the Li:Alq3 doping ratio is about 2:1, the Li-doped Alq3 layer will have a maximal electron transport efficiency.
%K doping
%K electron transport
%K density functional theory (DFT)
%K organic light-emitting diodes (OLED)<br>掺杂
%K 电子传输
%K 密度泛函理论
%K 有机发光器件
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=78F360FC29C47911F91DAE7A7A769DD1&yid=99E9153A83D4CB11&vid=1D0FA33DA02ABACD&iid=59906B3B2830C2C5&sid=91D575AC8ABCC1B9&eid=91D575AC8ABCC1B9&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=22