欢迎您！东篱公司
退出
-
申报数据库
-
立项数据库
-
成果数据库
-
项目获奖数据库
中文摘要：
采用密度泛函理论研究了Li原子掺杂8．羟基喹啉铝（Alqa）分子的几何构型、前线分子轨道及电子转移特性．研究结果表明，Li原子掺杂Alqa后，Li原子与Alq3的O，N原子键合，形成电子转移复合物．Li原子将部分电子转移到Alqa的吡啶环上，在Alq3的带隙内形成施主能级，这种n型掺杂结构有效地提高了电子的传输效率；但过多的Li原子的掺杂会使Alqa分解，从而减弱其电子传输能力．为使Alq3的电子传输能力达到最高，Li原子的掺杂应保持在2：l左右的比例。
英文摘要：
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 Alqa 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.
同期刊论文项目
同项目期刊论文
Solvent effects on Cu2O(1 1 1) surface properties and CO adsorption on Cu2O(1 1 1) surface: A DFT st
A DFT study on the formation of CH3O on Cu2O(1 1 1) surface by CH3OH decomposition in the absence or
Density functional theory analysis of carbonyl sulfide hydrolysis: effect of salvation and nucleophi
A mechanistic study of H2S adsorption and dissociation on Cu2O(1 1 1) surfaces: Thermochemistry, rea
New Highly Phosphorescent Heteroleptic Tris-Cyclometalated Iridium (III) Complexes: Synthesis and Ph
Electronic Structure and Spectroscopic property of a novel iridium (III) complex with an ancillary l
Properties of white organic electroluminescent devices based on a new organic metal complex with qua
Correlation between molecular structure and optical properties for thebis(2-(2-hydroxyphenyl)benzoth
Luminescent properties of R+ doped Sr2SiO4:Eu3+ (R+=Li+, Na+ and K+) red-emitting phosphors for whit
The characterization of electroplex generated from the interface between 2-(4-trifluoromethyl-2-hydr
A novel dimesitylboron-substituted indolo[3,2-b]carbazole derivative: Synthesis, electrochemical, ph
Molecular structure, photoluminescent and electroluminescent properties of bis(2-(4-methyl-2-hydroxy
White organic light-emitting diodes based on a novel Zn complex with high CRI combining emission fro
Effect of surface modification on photoluminescence properties of Y3Al5O12:Ce3+, Gd3+ nano-phosphors
Single-crystal structure, photophysical characteristics and electroluminescent properties of bis(2-(
Carrier transfer and luminescence characteristics of concentration-dependent phosphorescent Ir(ppy)3
Synthesis and characterization of blue-to-green electrophosphorescence emitter based on pyrazole iri
Design, Synthesis and Luminescence Properties of a Novel White-Light Organic Luminescent Material De
期刊信息
位置：