THEORETICAL INVESTIGATION OF THE NONLINEAR-OPTICAL PROPERTIES OF OLIGOMERS OF POLYTHIENYLENEMETHYLIDENE, A LOW-BAND-GAP MATERIAL

被引:8
作者
ADANT, C
BELJONNE, D
BREDAS, JL
机构
[1] Service de Chimie des Matériaux Nouveaux, Centre de Recherche en Electronique et Photonique Moléculaires, Université de Mons-Hainaut, B-7000 Mons
关键词
D O I
10.1063/1.468231
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We present a theoretical investigation by the sum-over-states formalism of the static first- and third-order polarizabilities of thienylenemethylidene oligomers; following the incorporation of a single conjugated carbon between the rings, these compounds present a partially quinoid geometry. We use a multireference determinant single-double configuration interaction approach to calculate excited-state energies, state dipole moments, and transition dipole moments which are introduced in the sum-over-states expressions. All the results are discussed in comparison to those obtained in thiophene oligomers of similar sizes; they indicate that the third-order polarizabilities are smaller for the methine-bridged compounds than for the corresponding thiophene oligomers. This feature is rationalized by analyzing the main optical (virtual excitation) channels that contribute to the nonlinear response.
引用
收藏
页码:8048 / 8054
页数:7
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