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arXiv 0704.3972cond-mat.mes-hall
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新型有机半导体Bi层体系的电子吸收特性

Electronic Emition Properties of Bi Layer Novel Organic Semiconductor Systems

P. J. Salazar-Valencia, L. E. Bolivar-Marinez, S. T. Perez-Merchancano

摘要:

二萘嵌苯-3,4,9,10-四羧酸二酐(PTCDA)和1,4,5,8-萘四羧酸二酐(NTCDA)是平面π堆积有机分子,是研究有机半导体薄膜,特别是有机二极管的生长和光电性能的优良模型化合物。一些观察表明,这种分子,特别是PTCDA,由于其独特的晶体结构,其特征在于平坦的分子,很容易在各种基底上形成有序的薄膜。用半经验方法PM 3和ZINDO/S研究了PTCDA和NTCDA交替层的新型双层体系的电子跃迁和其它性质配置交互模式。

英文摘要:

The perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA) and 1,4,5,8-naphthalene-tetracaboxylic-dianhydride (NTCDA) are planar pi-stacking organic molecules that have been shown to be excellent model compounds for studying the growth and optoelectronic properties of organic semiconductor thin films, particularly organic diodes. Some observations have shown that this molecules, particularly PTCDA a brick-like shaped molecule easily forms well-ordered films on various substrates due to its unique crystal structure which is characterized by flat lying molecules In this work we will explore some energetic and optical characteristics such as heats of formation, optic GAP energies, electronic transitions and others of novel tow layer systems of alternate layers of PTCDA and NTCDA by means of the semiempirical methods Parametric Model 3 (PM3) and Zerner's Intermediate Neglect of Differential Overlap (ZINDO/S) in Configuration Interaction mode.

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