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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.
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Keywords:
- doping /
- electron transport /
- density functional theory (DFT) /
- organic light-emitting diodes (OLED)
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[2] Hung L S, Tang C W, Mason M G 1997 Appl. Phys. Lett. 70 152
[3] Jabbour G E, Kawabe Y, Shaheen S E, Wang J F, Morrell M M, Kippelen B, Peyghambarian N 1997 Appl. Phys. Lett. 71 1762
[4] Liu R, Zhang Y, Lei Y L, Chen P, Zhang Q M, Xiong Z H 2010 Acta Phys. Sin. 59 4283 (in Chinese) [刘荣, 张勇, 雷衍连, 陈平, 张巧明, 熊祖洪 2010 59 4283]
[5] Jiao Z Q, Wu X M, Hua Y L, Dong M S, Su Y J, Shen L Y, Yin S G 2011 Chin. Phys. B 20 107803
[6] Chen M H, Lu Y J, Wu C C, Wu C I 2010 Thin Solid Films 518 3942
[7] Chen P, Zhao L, Duan Y, Cheng G, Zhao Y, Liu S Y 2011 Acta Phys. Sin. 60 097203 (in Chinese) [陈平, 赵理, 段羽, 程刚, 赵毅, 刘式墉 2011 60 097203]
[8] Bruder I, Watanabe S, Qu J Q, Müller I B, Kopecek R, Hwang J, Weis J, Langer N 2010 Org. Electron. 11 589
[9] Zhang D D, Feng J, Chen L, Wang H, Liu Y F, Jin Y, Bai Y, Zhong Y Q, Sum H B 2011 IEEE J. Quantum. Elect. 47 591
[10] Niu L B, Guan Y X 2009 Acta Phys. Sin. 58 4931 (in Chinese) [牛连斌, 关云霞 2009 58 4931]
[11] Chen S J, Yu J S, Wen W, Jiang Y D 2011 Acta Phys. Sin. 60 037202 (in Chinese) [陈苏杰, 于军胜, 文雯, 蒋亚东 2011 60 037202]
[12] Kido J, Matsumoto T 1998 Appl. Phys. Lett. 73 2866
[13] Su S H, Hou C C, Shieh R S, Yokoyama M 2008 Jpn. J. Appl. Phys. 47 3193
[14] Lee J H, Wu M H, Chao C C, Chen H L, Leung M K 2005 Chem. Phys. Lett. 416 234
[15] Huang J S, Pfeiffer M, Werner A, Blochwitz J, Leo K, Liu S Y 2002 Appl. Phys. Lett. 80 139
[16] Yook K S, Jeon S O, Min S Y, Lee J Y, Yang H J, Noh T, Kang S K, Lee T W 2010 Adv. Funct. Mater. 20 1797
[17] Curioni A, Andreoni W 1999 J. Am. Chem. Soc. 121 8216
[18] Curioni A, Andreoni W 2001 IBM J. Res. Dev. 45 101
[19] Takeuchi K, Yanagisawaa S, Morikawa Y 2007 Sci. Technol. Adv. Mater. 8 191
[20] Yanagisawa S, Morikawa Y 2006 Chem. Phys. Lett. 420 523
[21] Becke A D 1993 J. Chem. Phys. 98 5648
[22] Brinkmann M, Gadret G, Muccini M, Taliani C, Masciocchi N, Sironi A 2000 J. Am. Chem. Soc. 122 5147
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[1] Tang C W, Vanslyke S A 1987 Appl. Phys. Lett. 51 913
[2] Hung L S, Tang C W, Mason M G 1997 Appl. Phys. Lett. 70 152
[3] Jabbour G E, Kawabe Y, Shaheen S E, Wang J F, Morrell M M, Kippelen B, Peyghambarian N 1997 Appl. Phys. Lett. 71 1762
[4] Liu R, Zhang Y, Lei Y L, Chen P, Zhang Q M, Xiong Z H 2010 Acta Phys. Sin. 59 4283 (in Chinese) [刘荣, 张勇, 雷衍连, 陈平, 张巧明, 熊祖洪 2010 59 4283]
[5] Jiao Z Q, Wu X M, Hua Y L, Dong M S, Su Y J, Shen L Y, Yin S G 2011 Chin. Phys. B 20 107803
[6] Chen M H, Lu Y J, Wu C C, Wu C I 2010 Thin Solid Films 518 3942
[7] Chen P, Zhao L, Duan Y, Cheng G, Zhao Y, Liu S Y 2011 Acta Phys. Sin. 60 097203 (in Chinese) [陈平, 赵理, 段羽, 程刚, 赵毅, 刘式墉 2011 60 097203]
[8] Bruder I, Watanabe S, Qu J Q, Müller I B, Kopecek R, Hwang J, Weis J, Langer N 2010 Org. Electron. 11 589
[9] Zhang D D, Feng J, Chen L, Wang H, Liu Y F, Jin Y, Bai Y, Zhong Y Q, Sum H B 2011 IEEE J. Quantum. Elect. 47 591
[10] Niu L B, Guan Y X 2009 Acta Phys. Sin. 58 4931 (in Chinese) [牛连斌, 关云霞 2009 58 4931]
[11] Chen S J, Yu J S, Wen W, Jiang Y D 2011 Acta Phys. Sin. 60 037202 (in Chinese) [陈苏杰, 于军胜, 文雯, 蒋亚东 2011 60 037202]
[12] Kido J, Matsumoto T 1998 Appl. Phys. Lett. 73 2866
[13] Su S H, Hou C C, Shieh R S, Yokoyama M 2008 Jpn. J. Appl. Phys. 47 3193
[14] Lee J H, Wu M H, Chao C C, Chen H L, Leung M K 2005 Chem. Phys. Lett. 416 234
[15] Huang J S, Pfeiffer M, Werner A, Blochwitz J, Leo K, Liu S Y 2002 Appl. Phys. Lett. 80 139
[16] Yook K S, Jeon S O, Min S Y, Lee J Y, Yang H J, Noh T, Kang S K, Lee T W 2010 Adv. Funct. Mater. 20 1797
[17] Curioni A, Andreoni W 1999 J. Am. Chem. Soc. 121 8216
[18] Curioni A, Andreoni W 2001 IBM J. Res. Dev. 45 101
[19] Takeuchi K, Yanagisawaa S, Morikawa Y 2007 Sci. Technol. Adv. Mater. 8 191
[20] Yanagisawa S, Morikawa Y 2006 Chem. Phys. Lett. 420 523
[21] Becke A D 1993 J. Chem. Phys. 98 5648
[22] Brinkmann M, Gadret G, Muccini M, Taliani C, Masciocchi N, Sironi A 2000 J. Am. Chem. Soc. 122 5147
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