Influence of Structural Organization On Optical and Transport Properties in Organic Materials
Keyword(s):
ABSTRACTCorrelated quantum-chemical calculations performed on supermolecular structures, i.e., on clusters made of several oligomer chains in interaction, provide insight into structure-property relationships in well-organized molecular films. This supermolecular approach is applied to crystalline phases of two prototypical conjugated oligomers and shows that variations in chain packing can lead to dramatically different optical (Davydov) splittings and carrier mobilities. Optimal chain organizations for various types of devices are discussed.
2004 ◽
Vol 126
(10)
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pp. 3271-3279
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2021 ◽
2019 ◽
Vol 161
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pp. 244-254
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2019 ◽
Vol 64
(12)
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pp. 5857-5868
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