Quantum Chemical Insight into the LiF Interlayer Effects in Organic Electronics: Reactions between Al Atom and LiF Clusters.
It is well known that the aluminum cathode performs dramatically better when a thin lithium fluoride (LiF) layer inserted in organic electronic devices. The doping effect induced by the librated Li atom via the chemical reactions producing AlF3 as byproduct was previously proposed as one of possible mechanisms. However, the underlying mechanism discussion is quite complicated and not fully understood so far, although the LiF interlayer is widely used. In this paper, we perform theoretical calculations to consider the reactions between an aluminum atom and distinct LiF clusters. The reaction pathways of the Al-(LiF)n (n = 2, 4, 16) systems were discovered and the energetics were theoretically evaluated. The release of Li atom and the formation of AlF3 were found in two different chemical reaction routes. The undissociated Al-(LiF)n systems have chances to change to some structures with loosely bound electrons. Our findings about the interacted Al-(LiF)n systems reveal new insights into the LiF interlayer effects in organic electronics applications.
†Institution of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, Changchun 130024, China.
Shui-Xing
SX
Wu
‡Jiangsu Province Key Laboratory for Chemistry of Low-Dimensional Materials, School of Chemistry and Chemical Engineering, Huaiyin Normal University, Huaian 223300, China.
Yu-He
YH
Kan
†Institution of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, Changchun 130024, China.
Hai-Bin
HB
Li
†Institution of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, Changchun 130024, China.
Liang
L
Zhao
†Institution of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, Changchun 130024, China.
Yong
Y
Wu
†Institution of Functional Material Chemistry, Department of Chemistry, Northeast Normal University, Changchun 130024, China.
Zhong-Min
ZM
Su
Density Functional Calculations; Electron Injection; Excess Electron; Reaction Pathway; lithium fluoride (LiF)