Abstract
We studied the effect of nitrogen and methyl substitution on tris-(8-hydroxyquinoline) aluminum (Alq 3) with density functional theory, which has been adopted as an exciton blocking layer (EBL) in organic photovoltaic cells (OPVCs). The substitution of electron withdrawing nitrogen on the phenoxide moiety of Alq 3 lowers the highest molecular orbital (HOMO) level, thus photogenerated excitons can be effectively blocked in OPVC. Additional substitution of methyl on the pyridine moiety makes that Alq 3 has a smaller electron reorganization energy, which results in higher electron mobility with keeping HOMO level almost intact. Therefore, nitrogen and methyl simultaneous substitution shows high performance both in exciton blocking and electron mobility. This is the origins of the short circuit current enhancement in OPVC with 4-hydroxy-8-methyl-1,5-naphthyridine aluminum chelate (Alq 3 with the substitution of both nitrogen and methyl group) EBL.
| Original language | English |
|---|---|
| Article number | 034704 |
| Journal | Journal of Chemical Physics |
| Volume | 137 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - 2012 Jul 21 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
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Theoretical study on the effects of nitrogen and methyl substitution on tris-(8-hydroxyquinoline) aluminum : An efficient exciton blocking layer for organic photovoltaic cells. / Lee, Hyunbok; Jeong, Kwangho; Cho, Sang Wan; Yi, Yeonjin.
In: Journal of Chemical Physics, Vol. 137, No. 3, 034704, 21.07.2012.Research output: Contribution to journal › Article
TY - JOUR
T1 - Theoretical study on the effects of nitrogen and methyl substitution on tris-(8-hydroxyquinoline) aluminum
T2 - An efficient exciton blocking layer for organic photovoltaic cells
AU - Lee, Hyunbok
AU - Jeong, Kwangho
AU - Cho, Sang Wan
AU - Yi, Yeonjin
PY - 2012/7/21
Y1 - 2012/7/21
N2 - We studied the effect of nitrogen and methyl substitution on tris-(8-hydroxyquinoline) aluminum (Alq 3) with density functional theory, which has been adopted as an exciton blocking layer (EBL) in organic photovoltaic cells (OPVCs). The substitution of electron withdrawing nitrogen on the phenoxide moiety of Alq 3 lowers the highest molecular orbital (HOMO) level, thus photogenerated excitons can be effectively blocked in OPVC. Additional substitution of methyl on the pyridine moiety makes that Alq 3 has a smaller electron reorganization energy, which results in higher electron mobility with keeping HOMO level almost intact. Therefore, nitrogen and methyl simultaneous substitution shows high performance both in exciton blocking and electron mobility. This is the origins of the short circuit current enhancement in OPVC with 4-hydroxy-8-methyl-1,5-naphthyridine aluminum chelate (Alq 3 with the substitution of both nitrogen and methyl group) EBL.
AB - We studied the effect of nitrogen and methyl substitution on tris-(8-hydroxyquinoline) aluminum (Alq 3) with density functional theory, which has been adopted as an exciton blocking layer (EBL) in organic photovoltaic cells (OPVCs). The substitution of electron withdrawing nitrogen on the phenoxide moiety of Alq 3 lowers the highest molecular orbital (HOMO) level, thus photogenerated excitons can be effectively blocked in OPVC. Additional substitution of methyl on the pyridine moiety makes that Alq 3 has a smaller electron reorganization energy, which results in higher electron mobility with keeping HOMO level almost intact. Therefore, nitrogen and methyl simultaneous substitution shows high performance both in exciton blocking and electron mobility. This is the origins of the short circuit current enhancement in OPVC with 4-hydroxy-8-methyl-1,5-naphthyridine aluminum chelate (Alq 3 with the substitution of both nitrogen and methyl group) EBL.
UR - http://www.scopus.com/inward/record.url?scp=84864185465&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84864185465&partnerID=8YFLogxK
U2 - 10.1063/1.4736729
DO - 10.1063/1.4736729
M3 - Article
C2 - 22830721
AN - SCOPUS:84864185465
VL - 137
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 3
M1 - 034704
ER -